Mrv1533007131514052D
14 14 0 0 1 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 -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
0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -1.6500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4289 -2.4750 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
2.1434 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -2.0625 0.0000 H 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
6 1 2 0 0 0 0
6 2 1 0 0 0 0
6 5 1 0 0 0 0
7 3 2 0 0 0 0
7 4 1 0 0 0 0
8 5 1 0 0 0 0
9 8 1 0 0 0 0
10 7 1 0 0 0 0
8 11 1 6 0 0 0
12 9 2 0 0 0 0
13 9 1 0 0 0 0
8 14 1 6 0 0 0
M CHG 1 10 -1
M END
> <DATABASE_ID>
MMDBc0054045
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@@](O)(CC1=CC=C([O-])C=C1)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C9H10O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8,10-11H,5H2,(H,12,13)/p-1/t8-/m1/s1
> <INCHI_KEY>
JVGVDSSUAVXRDY-MRVPVSSYSA-M
> <FORMULA>
C9H9O4
> <MOLECULAR_WEIGHT>
181.168
> <EXACT_MASS>
181.05063235
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
22
> <JCHEM_AVERAGE_POLARIZABILITY>
17.311086342268826
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
-1
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
4-[(2R)-2-carboxy-2-hydroxyethyl]benzen-1-olate
> <ALOGPS_LOGP>
0.40
> <JCHEM_LOGP>
0.8809315280000001
> <ALOGPS_LOGS>
-0.63
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
9.50382828900583
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5839647995095922
> <JCHEM_PKA_STRONGEST_BASIC>
-3.8298154633716104
> <JCHEM_POLAR_SURFACE_AREA>
80.59
> <JCHEM_REFRACTIVITY>
55.99
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
4.70e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
4-[(2R)-2-carboxy-2-hydroxyethyl]benzenolate
> <JCHEM_VEBER_RULE>
0
$$$$