Mrv1572004191601182D          

 10 10  0  0  0  0            999 V2000
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  5  1  2  0  0  0  0
  5  2  1  0  0  0  0
  6  3  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
  9  7  2  0  0  0  0
 10  7  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM004332

> <DATABASE_NAME>
chemdb

> <SMILES>
O=N(=O)C1=CC=N(=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C5H4N2O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4H

> <INCHI_KEY>
RXKNNAKAVAHBNK-UHFFFAOYSA-N

> <FORMULA>
C5H4N2O3

> <MOLECULAR_WEIGHT>
140.098

> <EXACT_MASS>
140.022191997

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
11.522862977914219

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-nitro-1λ⁵-pyridin-1-one

> <ALOGPS_LOGP>
-0.43

> <JCHEM_LOGP>
-0.5645993493333331

> <ALOGPS_LOGS>
-1.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5688999739113106

> <JCHEM_POLAR_SURFACE_AREA>
71.28

> <JCHEM_REFRACTIVITY>
34.915299999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.88e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-nitro-1λ⁵-pyridin-1-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
Pyridine, 4-nitro-, 1-oxide

> <CAS>
1124-33-0

> <SYNONYMS>
4-nitropyridin-1-ium-1-olate; 4-Nitropyridine-1-oxide

$$$$