Mrv1652303202019012D          

 21 22  0  0  0  0            999 V2000
   -2.9310   -1.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5916   -0.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5916   -0.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9310    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1879   -0.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1879   -0.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4447   -1.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7015   -0.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7015   -0.0003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3348    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1879   -0.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9310   -1.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5916   -0.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3348   -1.2383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5916   -0.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9310    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1879   -0.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4447    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7841   -0.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0409    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0409    1.2383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 20  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  2  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB019132

> <DATABASE_NAME>
foodb

> <SMILES>
OC1=CC=C(CCNC(=O)\C=C\C2=CC=C(O)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H17NO3/c19-15-6-1-13(2-7-15)5-10-17(21)18-12-11-14-3-8-16(20)9-4-14/h1-10,19-20H,11-12H2,(H,18,21)/b10-5+

> <INCHI_KEY>
RXGUTQNKCXHALN-BJMVGYQFSA-N

> <FORMULA>
C17H17NO3

> <MOLECULAR_WEIGHT>
283.3218

> <EXACT_MASS>
283.120843415

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
31.6725567651728

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(Z,2E)-3-(4-hydroxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enimidic acid

> <ALOGPS_LOGP>
2.58

> <JCHEM_LOGP>
3.1898446827683755

> <ALOGPS_LOGS>
-4.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.210308329258071

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.55870756219977

> <JCHEM_PKA_STRONGEST_BASIC>
6.5203904119245815

> <JCHEM_POLAR_SURFACE_AREA>
73.05000000000001

> <JCHEM_REFRACTIVITY>
83.62989999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.57e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(Z,2E)-3-(4-hydroxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enimidic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB019132

> <GENERIC_NAME>
N-(p-Hydroxyphenyl)ethyl p-hydroxycinnamide

$$$$