Mrv0541 02231219222D          

  5  4  0  0  0  0            999 V2000
   17.8164   -7.7274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2453   -6.9024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5310   -6.4899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1020   -6.4899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8164   -6.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  2  3  1  0  0  0  0
  3  5  1  0  0  0  0
  4  5  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000441

> <DATABASE_NAME>
M2MDB

> <SMILES>
CC(=O)CN

> <INCHI_IDENTIFIER>
InChI=1S/C3H7NO/c1-3(5)2-4/h2,4H2,1H3

> <INCHI_KEY>
BCDGQXUMWHRQCB-UHFFFAOYSA-N

> <FORMULA>
C3H7NO

> <MOLECULAR_WEIGHT>
73.0938

> <EXACT_MASS>
73.052763851

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
7.708546204014984

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-aminopropan-2-one

> <ALOGPS_LOGP>
-1.29

> <JCHEM_LOGP>
-0.8178500343333335

> <ALOGPS_LOGS>
0.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.29553044103235

> <JCHEM_PKA_STRONGEST_BASIC>
7.843723577958538

> <JCHEM_POLAR_SURFACE_AREA>
43.09

> <JCHEM_REFRACTIVITY>
19.5545

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.28e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
α-aminoacetone

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB02134

> <GENERIC_NAME>
Aminoacetone

$$$$