Mrv1652306031609282D          

 10 10  0  0  0  0            999 V2000
   -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 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -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   -0.0000    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 Cl  0  3  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
  4  3  2  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  6  5  2  0  0  0  0
  7  3  1  0  0  0  0
  7  5  1  0  0  0  0
  8  7  2  0  0  0  0
  9  4  1  0  0  0  0
  9  6  1  0  0  0  0
 10  9  1  0  0  0  0
M  CHG  1   8   1
M  END
> <DATABASE_ID>
CHEM045583

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1=C(C)C(=[Cl+])C=CN1O

> <INCHI_IDENTIFIER>
InChI=1S/C7H9ClNO/c1-5-6(2)9(10)4-3-7(5)8/h3-4,10H,1-2H3/q+1

> <INCHI_KEY>
HOVJZDIIRMHCAZ-UHFFFAOYSA-N

> <FORMULA>
C7H9ClNO

> <MOLECULAR_WEIGHT>
158.6

> <EXACT_MASS>
158.036718

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
15.688786107031984

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1-hydroxy-2,3-dimethyl-1,4-dihydropyridin-4-ylidene)-lambda3-chloranylium

> <ALOGPS_LOGP>
1.70

> <JCHEM_LOGP>
0.9881713950000004

> <ALOGPS_LOGS>
-0.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.553449021327538

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4111633323121677

> <JCHEM_POLAR_SURFACE_AREA>
23.47

> <JCHEM_REFRACTIVITY>
44.2506

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.06e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1-hydroxy-2,3-dimethylpyridin-4-ylidene)-lambda3-chloranylium

> <JCHEM_VEBER_RULE>
1

> <NAME>
4-chloro-2,3-dimethyl-1-oxidopyridin-1-ium

> <CAS>
59886-90-7

$$$$