Mrv1652305261923552D          

  7  7  0  0  0  0            999 V2000
   10.8728   -8.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0479   -8.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2853   -9.5703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6355   -9.5703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8728  -10.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0479  -10.2848    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2853  -10.9994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  2  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  6  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB028421

> <DATABASE_NAME>
foodb

> <SMILES>
O=C1CCCCN1

> <INCHI_IDENTIFIER>
InChI=1S/C5H9NO/c7-5-3-1-2-4-6-5/h1-4H2,(H,6,7)

> <INCHI_KEY>
XUWHAWMETYGRKB-UHFFFAOYSA-N

> <FORMULA>
C5H9NO

> <MOLECULAR_WEIGHT>
99.1311

> <EXACT_MASS>
99.068413915

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
10.662282901878665

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
piperidin-2-one

> <ALOGPS_LOGP>
-0.40

> <JCHEM_LOGP>
-0.1350406333333333

> <ALOGPS_LOGS>
0.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.88923083444066

> <JCHEM_PKA_STRONGEST_BASIC>
-1.61365657284703

> <JCHEM_POLAR_SURFACE_AREA>
29.1

> <JCHEM_REFRACTIVITY>
26.858900000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.29e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
delta-valerolactam

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB028421

> <GENERIC_NAME>
2-Piperidinone

$$$$