Mrv1652306172222032D
6 5 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 1.4289 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
1.2375 2.1434 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
1.2375 -0.7145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
3 1 1 0 0 0 0
4 2 1 0 0 0 0
5 3 2 0 0 0 0
6 3 1 0 0 0 0
M CHG 1 4 1
M END
> <DATABASE_ID>
MMDBc0055742
> <DATABASE_NAME>
MIME
> <SMILES>
[NH3+]CCC(O)=N
> <INCHI_IDENTIFIER>
InChI=1S/C3H8N2O/c4-2-1-3(5)6/h1-2,4H2,(H2,5,6)/p+1
> <INCHI_KEY>
RSDOASZYYCOXIB-UHFFFAOYSA-O
> <FORMULA>
C3H9N2O
> <MOLECULAR_WEIGHT>
89.117
> <EXACT_MASS>
89.070939338
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
15
> <JCHEM_AVERAGE_POLARIZABILITY>
9.336613038891375
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
1
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-(C-hydroxycarbonimidoyl)ethan-1-aminium
> <JCHEM_LOGP>
-3.555434306261127
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.423210877242588
> <JCHEM_PKA_STRONGEST_BASIC>
13.768023850405115
> <JCHEM_POLAR_SURFACE_AREA>
71.72
> <JCHEM_REFRACTIVITY>
44.754400000000004
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <JCHEM_TRADITIONAL_IUPAC>
2-(C-hydroxycarbonimidoyl)ethanaminium
> <JCHEM_VEBER_RULE>
0
$$$$