Mrv1652303102016462D          

  8  7  0  0  0  0            999 V2000
   10.2910   -9.9123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7660   -8.4831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3535   -9.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5909   -8.4831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1160   -9.9123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5285   -9.1977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0034   -7.7692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5285  -10.6268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  2  0  0  0  0
  5  6  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB030406

> <DATABASE_NAME>
foodb

> <SMILES>
CC(=O)NCCC=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H9NO2/c1-5(8)6-3-2-4-7/h4H,2-3H2,1H3,(H,6,8)

> <INCHI_KEY>
ARJPPNFIEQKVBB-UHFFFAOYSA-N

> <FORMULA>
C5H9NO2

> <MOLECULAR_WEIGHT>
115.1305

> <EXACT_MASS>
115.063328537

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
11.83593905076419

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(3-oxopropyl)acetamide

> <ALOGPS_LOGP>
-0.72

> <JCHEM_LOGP>
-1.2502324700000003

> <ALOGPS_LOGS>
-0.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.100719410678707

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.664120946997095

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5718537368583139

> <JCHEM_POLAR_SURFACE_AREA>
46.17

> <JCHEM_REFRACTIVITY>
29.221200000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.02e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-acetamidopropanal

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB030406

> <GENERIC_NAME>
3-acetamidopropanal

$$$$