R-Methylmalonyl-CoA.mol
  Mrv0541 02231219282D          

 10  9  0  0  0  0            999 V2000
    1.7862   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  1  8  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0002284

> <DATABASE_NAME>
bmdb

> <SMILES>
CC(=O)NCCCCCN

> <INCHI_IDENTIFIER>
InChI=1S/C7H16N2O/c1-7(10)9-6-4-2-3-5-8/h2-6,8H2,1H3,(H,9,10)

> <INCHI_KEY>
RMOIHHAKNOFHOE-UHFFFAOYSA-N

> <FORMULA>
C7H16N2O

> <MOLECULAR_WEIGHT>
144.2147

> <EXACT_MASS>
144.126263144

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
17.35863562225048

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(5-aminopentyl)acetamide

> <ALOGPS_LOGP>
-0.40

> <JCHEM_LOGP>
-0.5817049959999998

> <ALOGPS_LOGS>
-0.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.52551523406192

> <JCHEM_PKA_STRONGEST_BASIC>
10.205472849805181

> <JCHEM_POLAR_SURFACE_AREA>
55.12

> <JCHEM_REFRACTIVITY>
41.4234

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.37e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-acetylcadaverine

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0002284

> <GENERIC_NAME>
N-Acetylcadaverine

> <SYNONYMS>
Acetylcadaverine; Monoacetyl cadaverine; N-(5-aminopentyl)acetamide

$$$$