Mrv1533004231515392D
11 11 0 0 0 0 999 V2000
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 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
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 O 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
0.0000 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 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -1.2375 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
4 5 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
7 8 2 0 0 0 0
2 8 1 0 0 0 0
7 9 1 0 0 0 0
9 10 2 0 0 0 0
9 11 1 0 0 0 0
M CHG 1 11 -1
M END
> <DATABASE_ID>
MMDBc0054204
> <DATABASE_NAME>
MIME
> <SMILES>
OC1=CC=C(O)C(=C1)C([O-])=O
> <INCHI_IDENTIFIER>
InChI=1S/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11)/p-1
> <INCHI_KEY>
WXTMDXOMEHJXQO-UHFFFAOYSA-M
> <FORMULA>
C7H5O4
> <MOLECULAR_WEIGHT>
153.114
> <EXACT_MASS>
153.019332221
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
16
> <JCHEM_AVERAGE_POLARIZABILITY>
13.332106388455845
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
-1
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2,5-dihydroxybenzoate
> <ALOGPS_LOGP>
0.65
> <JCHEM_LOGP>
1.6736980806666664
> <ALOGPS_LOGS>
-0.74
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
10.024335409652737
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.5281776702814094
> <JCHEM_PKA_STRONGEST_BASIC>
-5.934430569892133
> <JCHEM_POLAR_SURFACE_AREA>
80.59
> <JCHEM_REFRACTIVITY>
48.1131
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
3.10e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
gentisate
> <JCHEM_VEBER_RULE>
0
$$$$