Mrv0541 02241209002D          

 23 24  0  0  0  0            999 V2000
   -2.1231   -1.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3218   -0.7609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6006   -1.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1999   -0.7609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6807    0.5205    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3218    0.1206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1231    0.5205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7641    0.1206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7641   -0.7609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5654   -1.1615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0814    2.0429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6807    1.3218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1198    1.3218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5205    0.6006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4019    0.6006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1231    0.1206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8443    0.6006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5654    0.1206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6807   -2.0429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4019    1.4019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1231    1.8025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8443    1.4019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5654    1.8025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  2  0  0  0  0
  3 19  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  2  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB000284

> <DATABASE_NAME>
foodb

> <SMILES>
OC(=O)C1=CC(O)=CC=C1NC(=O)\C=C\C1=CC(O)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H13NO6/c18-10-3-4-12(11(8-10)16(22)23)17-15(21)6-2-9-1-5-13(19)14(20)7-9/h1-8,18-20H,(H,17,21)(H,22,23)/b6-2+

> <INCHI_KEY>
IDUUXROOZBOOPH-QHHAFSJGSA-N

> <FORMULA>
C16H13NO6

> <MOLECULAR_WEIGHT>
315.2775

> <EXACT_MASS>
315.074287153

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
30.962789502308034

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enamido]-5-hydroxybenzoic acid

> <ALOGPS_LOGP>
2.55

> <JCHEM_LOGP>
2.967275100666667

> <ALOGPS_LOGS>
-3.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.035637921119847

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.307118911932904

> <JCHEM_PKA_STRONGEST_BASIC>
-2.032265536964912

> <JCHEM_POLAR_SURFACE_AREA>
127.09000000000002

> <JCHEM_REFRACTIVITY>
84.53609999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.57e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enamido]-5-hydroxybenzoic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB000284

> <GENERIC_NAME>
Avenanthramide 2c

$$$$