Mrv1652305271900222D          

  9  8  0  0  0  0            999 V2000
   27.9132   -3.4480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.1988   -4.6855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.6263   -4.2730    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.4842   -4.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3408   -4.6855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7698   -4.6855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0553   -4.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6277   -4.6855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9132   -4.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB022827

> <DATABASE_NAME>
foodb

> <SMILES>
CC(=O)NCCCCN

> <INCHI_IDENTIFIER>
InChI=1S/C6H14N2O/c1-6(9)8-5-3-2-4-7/h2-5,7H2,1H3,(H,8,9)

> <INCHI_KEY>
KLZGKIDSEJWEDW-UHFFFAOYSA-N

> <FORMULA>
C6H14N2O

> <MOLECULAR_WEIGHT>
130.1882

> <EXACT_MASS>
130.11061308

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
15.281189132520048

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.84

> <JCHEM_LOGP>
-1.0262736609999996

> <ALOGPS_LOGS>
0.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.482677381445836

> <JCHEM_PKA_STRONGEST_BASIC>
9.904074103986346

> <JCHEM_POLAR_SURFACE_AREA>
55.120000000000005

> <JCHEM_REFRACTIVITY>
36.8224

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.41e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
acetylputrescine

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB022827

> <GENERIC_NAME>
N-Acetylputrescine

$$$$