Structure #1
Mrv0541 02241207042D
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 -0.4125 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
-0.7145 -0.4125 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
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
-2.1434 -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
0.7145 2.0625 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
-2.8579 0.0000 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
1 2 2 0 0 0 0
1 3 1 0 0 0 0
2 6 1 0 0 0 0
3 7 2 0 0 0 0
4 5 2 0 0 0 0
4 6 1 4 0 0 0
5 8 1 0 0 0 0
6 9 2 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
8 11 2 0 0 0 0
8 12 1 0 0 0 0
9 13 1 0 0 0 0
M END
> <DATABASE_ID>
FDB002699
> <DATABASE_NAME>
foodb
> <SMILES>
OC(=O)C=CC1=C(O)C(O)=CC=C1
> <INCHI_IDENTIFIER>
InChI=1S/C9H8O4/c10-7-3-1-2-6(9(7)13)4-5-8(11)12/h1-5,10,13H,(H,11,12)
> <INCHI_KEY>
SIUKXCMDYPYCLH-UHFFFAOYSA-N
> <FORMULA>
C9H8O4
> <MOLECULAR_WEIGHT>
180.1574
> <EXACT_MASS>
180.042258744
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_AVERAGE_POLARIZABILITY>
17.206767968889352
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
3-(2,3-dihydroxyphenyl)prop-2-enoic acid
> <ALOGPS_LOGP>
1.66
> <JCHEM_LOGP>
1.5289556166666665
> <ALOGPS_LOGS>
-2.04
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
9.256930702032596
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.874459698956981
> <JCHEM_PKA_STRONGEST_BASIC>
-6.301002878847684
> <JCHEM_POLAR_SURFACE_AREA>
77.76
> <JCHEM_REFRACTIVITY>
47.0217
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.66e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2,3-dihydroxycinnamic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB002699
> <GENERIC_NAME>
3-(2,3-Dihydroxyphenyl)-2-propenoic acid
$$$$