Mrv1572004221605322D          

 14 13  0  0  0  0            999 V2000
    1.0992    1.1423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3847    0.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4732   -0.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7587   -0.5077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8137   -0.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8137    0.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3847   -0.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3298   -0.5077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5281    1.1423    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.1876   -0.5077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0442   -0.0952    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0992   -0.5077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3298   -1.3327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5317    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  3  1  0  0  0  0
  6  1  1  0  0  0  0
  6  5  2  0  0  0  0
  7  2  1  0  0  0  0
  8  7  1  0  0  0  0
  9  6  1  0  0  0  0
 10  3  1  0  0  0  0
 11  4  1  0  0  0  0
 11  8  1  0  0  0  0
 12  5  1  0  0  0  0
 12  7  2  0  0  0  0
 13  8  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM019220

> <DATABASE_NAME>
chemdb

> <SMILES>
Cl.NCCNC(=O)C1=NC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H10ClN3O.ClH/c9-6-1-2-7(12-5-6)8(13)11-4-3-10;/h1-2,5H,3-4,10H2,(H,11,13);1H

> <INCHI_KEY>
JMFKTFLARGGXCC-UHFFFAOYSA-N

> <FORMULA>
C8H11Cl2N3O

> <MOLECULAR_WEIGHT>
236.1

> <EXACT_MASS>
235.0279174

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
19.84696367295027

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(2-aminoethyl)-5-chloropyridine-2-carboxamide hydrochloride

> <ALOGPS_LOGP>
0.00

> <JCHEM_LOGP>
0.022800942333333366

> <ALOGPS_LOGS>
-1.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.410828852119128

> <JCHEM_PKA_STRONGEST_BASIC>
9.163040540872567

> <JCHEM_POLAR_SURFACE_AREA>
68.00999999999999

> <JCHEM_REFRACTIVITY>
50.258799999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.75e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lazabemide hydrochloride

> <JCHEM_VEBER_RULE>
0

> <NAME>
Lazabemide hydrochloride

> <CAS>
103878-83-7

$$$$