Mrv1652306172221512D
13 13 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
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
0.7145 1.2375 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 0.8250 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 O 0 5 0 0 0 0 0 0 0 0 0 0
-0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 0.8250 0.0000 O 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
4 1 1 0 0 0 0
4 3 2 0 0 0 0
5 2 1 0 0 0 0
6 3 1 0 0 0 0
6 5 2 0 0 0 0
7 4 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 6 1 0 0 0 0
11 8 1 0 0 0 0
12 9 2 0 0 0 0
13 9 1 0 0 0 0
M CHG 1 10 -1
M END
> <DATABASE_ID>
MMDBc0055396
> <DATABASE_NAME>
MIME
> <SMILES>
CC1=CC([O-])=C(C)C(O)=C1C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C9H10O4/c1-4-3-6(10)5(2)8(11)7(4)9(12)13/h3,10-11H,1-2H3,(H,12,13)/p-1
> <INCHI_KEY>
VHNLJRRECIZZPX-UHFFFAOYSA-M
> <FORMULA>
C9H9O4
> <MOLECULAR_WEIGHT>
181.168
> <EXACT_MASS>
181.05063235
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
22
> <JCHEM_AVERAGE_POLARIZABILITY>
17.461191545376554
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
-1
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
4-carboxy-3-hydroxy-2,5-dimethylbenzen-1-olate
> <JCHEM_LOGP>
2.7005408593333335
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
10.308677965518667
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.994675298067342
> <JCHEM_PKA_STRONGEST_BASIC>
-5.745344180594935
> <JCHEM_POLAR_SURFACE_AREA>
80.59
> <JCHEM_REFRACTIVITY>
57.9087
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
1
> <JCHEM_TRADITIONAL_IUPAC>
4-carboxy-3-hydroxy-2,5-dimethylbenzenolate
> <JCHEM_VEBER_RULE>
0
$$$$