Mrv0541 02231218552D          

  5  4  0  0  0  0            999 V2000
    0.0000    0.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7154   -0.2473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7154   -0.2473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4345    0.1636    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4345    0.1636    0.0000 O   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
  3  5  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB030407

> <DATABASE_NAME>
foodb

> <SMILES>
NCCC=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H7NO/c4-2-1-3-5/h3H,1-2,4H2

> <INCHI_KEY>
PCXDJQZLDDHMGX-UHFFFAOYSA-N

> <FORMULA>
C3H7NO

> <MOLECULAR_WEIGHT>
73.0938

> <EXACT_MASS>
73.052763851

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
7.711784373202365

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-aminopropanal

> <ALOGPS_LOGP>
-1.23

> <JCHEM_LOGP>
-1.069079073

> <ALOGPS_LOGS>
0.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.186910038653014

> <JCHEM_PKA_STRONGEST_BASIC>
9.675566866157903

> <JCHEM_POLAR_SURFACE_AREA>
43.09

> <JCHEM_REFRACTIVITY>
19.777400000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.44e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-aminopropanal

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB030407

> <GENERIC_NAME>
3-aminopropanal

$$$$