Mrv0541 05061312122D
20 21 0 0 0 0 999 V2000
-0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3 2 2 0 0 0 0
4 2 1 0 0 0 0
5 3 1 0 0 0 0
6 4 2 0 0 0 0
8 7 2 0 0 0 0
11 5 2 0 0 0 0
11 6 1 0 0 0 0
11 7 1 0 0 0 0
12 8 1 0 0 0 0
12 9 2 0 0 0 0
13 9 1 0 0 0 0
13 10 2 0 0 0 0
14 10 1 0 0 0 0
15 12 1 0 0 0 0
15 14 2 0 0 0 0
16 15 1 0 0 0 0
17 14 1 0 0 0 0
18 16 2 0 0 0 0
19 16 1 0 0 0 0
20 1 1 0 0 0 0
20 13 1 0 0 0 0
M END
> <DATABASE_ID>
FDB001744
> <DATABASE_NAME>
foodb
> <SMILES>
COC1=CC(O)=C(C(O)=O)C(\C=C\C2=CC=CC=C2)=C1
> <INCHI_IDENTIFIER>
InChI=1S/C16H14O4/c1-20-13-9-12(15(16(18)19)14(17)10-13)8-7-11-5-3-2-4-6-11/h2-10,17H,1H3,(H,18,19)/b8-7+
> <INCHI_KEY>
PICDNGANOHNCPT-BQYQJAHWSA-N
> <FORMULA>
C16H14O4
> <MOLECULAR_WEIGHT>
270.28
> <EXACT_MASS>
270.089208936
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_AVERAGE_POLARIZABILITY>
28.52246360421526
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
2-hydroxy-4-methoxy-6-[(E)-2-phenylethenyl]benzoic acid
> <ALOGPS_LOGP>
3.44
> <JCHEM_LOGP>
4.159433172
> <ALOGPS_LOGS>
-3.59
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
12.5556557759767
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.811699365926566
> <JCHEM_PKA_STRONGEST_BASIC>
-4.858539377841778
> <JCHEM_POLAR_SURFACE_AREA>
66.76
> <JCHEM_REFRACTIVITY>
77.2131
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
6.92e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-4-methoxy-6-[(E)-2-phenylethenyl]benzoic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB001744
> <GENERIC_NAME>
3-Hydroxy-5-methoxystilbene-2-carboxylic acid
$$$$