
  Mrv0541 02231219542D          

  9  8  0  0  0  0            999 V2000
   36.2311  -24.2838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.6588  -26.3463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.5167  -25.5213    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.8022  -25.1088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0877  -25.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3732  -25.1088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.9456  -25.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.2311  -25.1088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6588  -25.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB04226

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H11NO2/c1-6(9)7-4-2-3-5-8/h5H,2-4H2,1H3,(H,7,9)

> <INCHI_KEY>
DDSLGZOYEPKPSJ-UHFFFAOYSA-N

> <FORMULA>
C6H11NO2

> <MOLECULAR_WEIGHT>
129.157

> <EXACT_MASS>
129.078978601

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
13.87717309795903

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(4-oxobutyl)acetamide

> <ALOGPS_LOGP>
-0.27

> <JCHEM_LOGP>
-0.9615712649999996

> <ALOGPS_LOGS>
-0.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.978798717539195

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.669349038356955

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6278485593103514

> <JCHEM_POLAR_SURFACE_AREA>
46.17

> <JCHEM_REFRACTIVITY>
33.9762

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.81e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N4-acetylaminobutanal

> <JCHEM_VEBER_RULE>
0

> <HMDB_ID>
HMDB04226

> <GENERIC_NAME>
N4-Acetylaminobutanal

$$$$
