Mrv2104 02162211152D          

 10 11  0  0  0  0            999 V2000
    1.7617   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7617    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0472   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0472    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3328   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3328    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9367    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4518   -0.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7617    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4518    0.6674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
  6  5  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
 10  7  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002289

> <DATABASE_NAME>
phytohub

> <SMILES>
OC1=NC2=CC=CC=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C7H5NO2/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9)

> <INCHI_KEY>
ASSKVPFEZFQQNQ-UHFFFAOYSA-N

> <FORMULA>
C7H5NO2

> <MOLECULAR_WEIGHT>
135.122

> <EXACT_MASS>
135.032028405

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0049621568346037166

> <JCHEM_AVERAGE_POLARIZABILITY>
12.93260114698569

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3-benzoxazol-2-ol

> <ALOGPS_LOGP>
1.96

> <JCHEM_LOGP>
1.70055009

> <ALOGPS_LOGS>
-0.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.021842367905553

> <JCHEM_PKA_STRONGEST_BASIC>
-2.246536416534629

> <JCHEM_POLAR_SURFACE_AREA>
46.260000000000005

> <JCHEM_REFRACTIVITY>
34.1773

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.09e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3-benzoxazol-2-ol

> <JCHEM_VEBER_RULE>
0

$$$$