Mrv0541 05061308072D          

 12 13  0  0  0  0            999 V2000
    2.0701    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    3.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  3  1  0  0  0  0
  9  7  2  0  0  0  0
 10  4  2  0  0  0  0
 10  6  1  0  0  0  0
 11  4  1  0  0  0  0
 11  8  1  0  0  0  0
 12  5  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM028848

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(=O)C1=NC=CC2=C1NC=N2

> <INCHI_IDENTIFIER>
InChI=1S/C8H7N3O/c1-5(12)7-8-6(2-3-9-7)10-4-11-8/h2-4H,1H3,(H,10,11)

> <INCHI_KEY>
WTOOGKIOBGXDDY-UHFFFAOYSA-N

> <FORMULA>
C8H7N3O

> <MOLECULAR_WEIGHT>
161.1607

> <EXACT_MASS>
161.058911861

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
15.764104703446897

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-{3H-imidazo[4,5-c]pyridin-4-yl}ethan-1-one

> <ALOGPS_LOGP>
0.42

> <JCHEM_LOGP>
-0.014670583666666515

> <ALOGPS_LOGS>
-1.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.489311108464026

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.767317642118794

> <JCHEM_PKA_STRONGEST_BASIC>
4.820174281555458

> <JCHEM_POLAR_SURFACE_AREA>
58.64

> <JCHEM_REFRACTIVITY>
42.8424

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.19e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-{3H-imidazo[4,5-c]pyridin-4-yl}ethanone

> <JCHEM_VEBER_RULE>
0

> <NAME>
4-Acetylimidazo[4,5-c]pyridine

> <CAS>
146874-38-6

$$$$