Structure #1
  Mrv0541 02241207092D          

  4  3  0  0  0  0            999 V2000
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
M  CHG  1   3   1
M  END
> <DATABASE_ID>
M2MDB001114

> <DATABASE_NAME>
M2MDB

> <SMILES>
NCC[NH3+]

> <INCHI_IDENTIFIER>
InChI=1S/C2H8N2/c3-1-2-4/h1-4H2/p+1

> <INCHI_KEY>
PIICEJLVQHRZGT-UHFFFAOYSA-O

> <FORMULA>
C2H9N2

> <MOLECULAR_WEIGHT>
61.1063

> <EXACT_MASS>
61.076573298

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
7.423448222875688

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-aminoethan-1-aminium

> <ALOGPS_LOGP>
-3.01

> <JCHEM_LOGP>
-1.4224426739999998

> <ALOGPS_LOGS>
0.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.686189055248613

> <JCHEM_POLAR_SURFACE_AREA>
53.66

> <JCHEM_REFRACTIVITY>
29.161400000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.30e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethanaminium

> <JCHEM_VEBER_RULE>
0

$$$$
