Mrv1652304272018472D          

 10 11  0  0  0  0            999 V2000
   -2.7112    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9967   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2822   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2822    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7018    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9967    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5678    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5678   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2169    0.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2169   -0.6674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  3  2  0  0  0  0
  2  6  1  0  0  0  0
  3  8  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB005702

> <DATABASE_NAME>
CDB

> <SMILES>
CC1=CC2=C(OC=N2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H7NO/c1-6-2-3-8-7(4-6)9-5-10-8/h2-5H,1H3

> <INCHI_KEY>
UBIAVBGIRDRQLD-UHFFFAOYSA-N

> <FORMULA>
C8H7NO

> <MOLECULAR_WEIGHT>
133.15

> <EXACT_MASS>
133.052763849

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
13.92094513827656

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-methyl-1,3-benzoxazole

> <ALOGPS_LOGP>
1.91

> <JCHEM_LOGP>
1.833286796

> <ALOGPS_LOGS>
-1.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
0.6098396885093028

> <JCHEM_POLAR_SURFACE_AREA>
26.03

> <JCHEM_REFRACTIVITY>
37.7643

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.32e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-methyl-1,3-benzoxazole

> <JCHEM_VEBER_RULE>
1

> <Cannabis Database ID>
CDB005702

> <GENERIC_NAME>
5-Methylbenzoxazole

$$$$