Mrv1652302281821312D          

 12 12  0  0  0  0            999 V2000
10001.351310001.2516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.066010000.8395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.780910001.2516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.066010000.0152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.637410001.6636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.4967 9999.6040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.924510001.2526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.210010000.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.210010000.0149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.9245 9999.6024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.639010000.0149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.639010000.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
  9  6  2  0  0  0  0
 12  5  1  0  0  0  0
  1 12  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D5004

> <DATABASE_NAME>
t3db

> <SMILES>
OC(=O)CC1(O)C=CC(=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H8O4/c9-6-1-3-8(12,4-2-6)5-7(10)11/h1-4,12H,5H2,(H,10,11)

> <INCHI_KEY>
RFJUCKOEXRTZPN-UHFFFAOYSA-N

> <FORMULA>
C8H8O4

> <MOLECULAR_WEIGHT>
168.148

> <EXACT_MASS>
168.042258738

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
15.024644137915034

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetic acid

> <ALOGPS_LOGP>
-0.20

> <JCHEM_LOGP>
0.04770239533333312

> <ALOGPS_LOGS>
-0.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.953810531470687

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.065688409320586

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3819778395846116

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
42.4691

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.67e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetic acid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D5004

> <NAME>
Quinolacetic acid

> <CAS>
55604-87-0

$$$$