
  Mrv0541 08091208242D          

 10 10  0  0  0  0            999 V2000
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612    1.9393    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612    3.5893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  5  3  1  0  0  0  0
  6  1  1  0  0  0  0
  6  2  2  0  0  0  0
  7  5  1  0  0  0  0
  8  2  1  0  0  0  0
  8  4  2  0  0  0  0
  9  4  1  0  0  0  0
  9  6  1  0  0  0  0
 10  3  2  0  0  0  0
M  CHG  1   7   1
M  END
> <DATABASE_ID>
M2MDB001944

> <DATABASE_NAME>
M2MDB

> <SMILES>
[NH3+]C(CC1=CN=CN1)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H9N3O/c7-5(3-10)1-6-2-8-4-9-6/h2-5H,1,7H2,(H,8,9)/p+1

> <INCHI_KEY>
VYOIELONWKIZJS-UHFFFAOYSA-O

> <FORMULA>
C6H10N3O

> <MOLECULAR_WEIGHT>
140.1631

> <EXACT_MASS>
140.082386957

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
14.16537735316621

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(1H-imidazol-5-yl)-3-oxopropan-2-aminium

> <ALOGPS_LOGP>
-1.96

> <JCHEM_LOGP>
-1.5081715646666665

> <ALOGPS_LOGS>
-0.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
18.517102789399438

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.922906755322142

> <JCHEM_PKA_STRONGEST_BASIC>
7.701528893323916

> <JCHEM_POLAR_SURFACE_AREA>
73.39

> <JCHEM_REFRACTIVITY>
48.4264

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.81e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(3H-imidazol-4-yl)-3-oxopropan-2-aminium

> <JCHEM_VEBER_RULE>
0

$$$$
