Mrv1652306172221462D
12 12 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
0.0000 -0.0000 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 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
0.7145 1.2375 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 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 2.0625 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
1.4289 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 -2.4750 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 1 1 0 0 0 0
4 2 2 0 0 0 0
5 1 2 0 0 0 0
5 2 1 0 0 0 0
6 3 2 0 0 0 0
6 4 1 0 0 0 0
7 5 1 0 0 0 0
8 7 1 0 0 0 0
9 6 1 0 0 0 0
10 7 1 0 0 0 0
11 8 2 0 0 0 0
12 8 1 0 0 0 0
M CHG 1 9 -1
M END
> <DATABASE_ID>
MMDBc0055232
> <DATABASE_NAME>
MIME
> <SMILES>
OC(C(O)=O)C1=CC=C([O-])C=C1
> <INCHI_IDENTIFIER>
InChI=1S/C8H8O4/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7,9-10H,(H,11,12)/p-1
> <INCHI_KEY>
YHXHKYRQLYQUIH-UHFFFAOYSA-M
> <FORMULA>
C8H7O4
> <MOLECULAR_WEIGHT>
167.141
> <EXACT_MASS>
167.034982285
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
19
> <JCHEM_AVERAGE_POLARIZABILITY>
15.233452456125386
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
-1
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
4-[carboxy(hydroxy)methyl]benzen-1-olate
> <JCHEM_LOGP>
0.5922703229999999
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
9.475213707677849
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3028147671822805
> <JCHEM_PKA_STRONGEST_BASIC>
-4.105652938089659
> <JCHEM_POLAR_SURFACE_AREA>
80.59
> <JCHEM_REFRACTIVITY>
51.235
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <JCHEM_TRADITIONAL_IUPAC>
4-[carboxy(hydroxy)methyl]benzenolate
> <JCHEM_VEBER_RULE>
0
$$$$