Mrv0541 02241218552D          

 13 13  0  0  0  0            999 V2000
   -0.7428   -1.2383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7428   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4034    0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4034    0.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1466    1.2383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7428    1.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004    0.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004    0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7428   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7428   -1.2383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6602    1.2383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4034    0.0004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1466   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM023339

> <DATABASE_NAME>
chemdb

> <SMILES>
COC(=O)C1=C(O)C=C(O)C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C8H8O5/c1-13-8(12)7-5(10)2-4(9)3-6(7)11/h2-3,9-11H,1H3

> <INCHI_KEY>
AQDIJIAUYXOCGX-UHFFFAOYSA-N

> <FORMULA>
C8H8O5

> <MOLECULAR_WEIGHT>
184.1461

> <EXACT_MASS>
184.037173366

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
16.817724731291193

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 2,4,6-trihydroxybenzoate

> <ALOGPS_LOGP>
0.93

> <JCHEM_LOGP>
2.366026815

> <ALOGPS_LOGS>
-1.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.273602205172335

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.672525767396312

> <JCHEM_PKA_STRONGEST_BASIC>
-3.706015503665264

> <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001

> <JCHEM_REFRACTIVITY>
44.026

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.19e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 2,4,6-trihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Methyl 2,4,6-trihydroxybenzoate

> <CAS>
3147-39-5

$$$$