Mrv1652307301920012D
13 13 0 0 0 0 999 V2000
1.4289 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 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.6500 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 -0.4125 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 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 2.0625 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
-0.6411 -1.1308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3086 -1.6157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6411 -0.3058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3 1 2 0 0 0 0
4 2 2 0 0 0 0
6 1 1 0 0 0 0
6 2 1 0 0 0 0
6 5 2 0 0 0 0
7 3 1 0 0 0 0
8 5 1 0 0 0 0
8 7 2 0 0 0 0
9 7 1 0 0 0 0
10 8 1 0 0 0 0
4 11 1 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
M END
> <DATABASE_ID>
FDB012666
> <DATABASE_NAME>
foodb
> <SMILES>
OC(=O)\C=C/C1=CC(O)=C(O)C=C1
> <INCHI_IDENTIFIER>
InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2-
> <INCHI_KEY>
QAIPRVGONGVQAS-RQOWECAXSA-N
> <FORMULA>
C9H8O4
> <MOLECULAR_WEIGHT>
180.1574
> <EXACT_MASS>
180.042258744
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
21
> <JCHEM_AVERAGE_POLARIZABILITY>
16.84830373844111
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(2Z)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid
> <JCHEM_LOGP>
1.5289556166666665
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
9.276436861456105
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.143840947271056
> <JCHEM_PKA_STRONGEST_BASIC>
-6.283746523508147
> <JCHEM_POLAR_SURFACE_AREA>
77.76
> <JCHEM_REFRACTIVITY>
47.021699999999996
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <JCHEM_TRADITIONAL_IUPAC>
caffeicacid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB012666
> <GENERIC_NAME>
cis-Caffeic acid
$$$$