Mrv1652303202019012D          

  7  7  0  0  0  0            999 V2000
    0.0000    0.8250    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
    1.4289    0.0000    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
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  5  2  0  0  0  0
  7  3  1  0  0  0  0
  7  4  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2553

> <DATABASE_NAME>
t3db

> <SMILES>
N=C1C=CNC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C5H6N2/c6-5-1-3-7-4-2-5/h1-4H,(H2,6,7)

> <INCHI_KEY>
NUKYPUAOHBNCPY-UHFFFAOYSA-N

> <FORMULA>
C5H6N2

> <MOLECULAR_WEIGHT>
94.1145

> <EXACT_MASS>
94.053098202

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
9.664739116572509

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,4-dihydropyridin-4-imine

> <ALOGPS_LOGP>
-0.65

> <JCHEM_LOGP>
0.286413164

> <ALOGPS_LOGS>
-1.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.035004622136803

> <JCHEM_PKA_STRONGEST_BASIC>
12.18299202251734

> <JCHEM_POLAR_SURFACE_AREA>
35.88

> <JCHEM_REFRACTIVITY>
40.08839999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.73e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-aminopyridine

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2553

> <NAME>
4-Aminopyridine

> <CAS>
504-24-5

> <SYNONYMS>
4-Aminopyridine; 4-AP; 4-Pyridinamine; 4-Pyridylamine; Ampyra; Avitrol; Dalfampridine; EL-970; Fampridina; Fampridine; Fampridine-SR; Fampridinum; Fampyra; gamma-Aminopyridine; N07XX07; P-Aminopyridine

> <TYPES>
Organic Compound; Industrial Precursor/Intermediate; Amine; Drug; Synthetic Compound; Potassium Channel Blocker

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