Mrv2104 02162211532D          

 12 13  0  0  0  0            999 V2000
    2.4764   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0473    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3328    0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3328   -0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0473   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3816    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3816   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6513    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1663    0.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4764    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7618   -0.8251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1663   -0.6674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  5  2  1  0  0  0  0
  5  4  2  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  7  6  2  0  0  0  0
  9  6  1  0  0  0  0
  9  8  2  0  0  0  0
 10  8  1  0  0  0  0
 11  1  1  0  0  0  0
 11  5  1  0  0  0  0
 12  7  1  0  0  0  0
 12  8  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002291

> <DATABASE_NAME>
phytohub

> <SMILES>
COC1=CC2=C(C=C1)N=C(O)O2

> <INCHI_IDENTIFIER>
InChI=1S/C8H7NO3/c1-11-5-2-3-6-7(4-5)12-8(10)9-6/h2-4H,1H3,(H,9,10)

> <INCHI_KEY>
MKMCJLMBVKHUMS-UHFFFAOYSA-N

> <FORMULA>
C8H7NO3

> <MOLECULAR_WEIGHT>
165.148

> <EXACT_MASS>
165.042593089

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.06821512585930378

> <JCHEM_AVERAGE_POLARIZABILITY>
15.98928960843918

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.82

> <JCHEM_LOGP>
1.5428788243333331

> <ALOGPS_LOGS>
-1.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.1354349653664

> <JCHEM_PKA_STRONGEST_BASIC>
-2.013412426303942

> <JCHEM_POLAR_SURFACE_AREA>
55.49000000000001

> <JCHEM_REFRACTIVITY>
40.6405

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.23e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$