Mrv2104 06072104242D          

  9  9  0  0  0  0            999 V2000
   -2.5893   -0.6490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1603   -1.4740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0182   -1.4740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5893   -1.4740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3037   -1.8865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3037   -2.7115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5893   -3.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8748   -2.7115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8748   -1.8865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  4  1  0  0  0  0
  5  3  1  0  0  0  0
  9  2  1  0  0  0  0
  4  1  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000632

> <DATABASE_NAME>
phytohub

> <SMILES>
OC1=CC=CC(O)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H

> <INCHI_KEY>
WQGWDDDVZFFDIG-UHFFFAOYSA-N

> <FORMULA>
C6H6O3

> <MOLECULAR_WEIGHT>
126.111

> <EXACT_MASS>
126.031694053

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.011428502490988772

> <JCHEM_AVERAGE_POLARIZABILITY>
11.574917127269254

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
benzene-1,2,3-triol

> <ALOGPS_LOGP>
0.34

> <JCHEM_LOGP>
1.0625498509999998

> <ALOGPS_LOGS>
-0.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.295519087549843

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.937265402300763

> <JCHEM_PKA_STRONGEST_BASIC>
-5.994542281888425

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
32.0007

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.18e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pyrogallol

> <JCHEM_VEBER_RULE>
0

$$$$