Mrv0541 05061311262D          

 11 11  0  0  0  0            999 V2000
    1.9967    3.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9967    1.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
  9  8  1  0  0  0  0
 10  6  1  0  0  0  0
 10  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM033143

> <DATABASE_NAME>
chemdb

> <SMILES>
CCC(=O)C(C)N1CCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C9H17NO/c1-3-9(11)8(2)10-6-4-5-7-10/h8H,3-7H2,1-2H3

> <INCHI_KEY>
URXJQXJRZXGXTQ-UHFFFAOYSA-N

> <FORMULA>
C9H17NO

> <MOLECULAR_WEIGHT>
155.2374

> <EXACT_MASS>
155.131014171

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
18.419794783624305

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(pyrrolidin-1-yl)pentan-3-one

> <ALOGPS_LOGP>
1.38

> <JCHEM_LOGP>
1.6728758526666672

> <ALOGPS_LOGS>
-0.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.851462805119336

> <JCHEM_PKA_STRONGEST_BASIC>
8.469161554480728

> <JCHEM_POLAR_SURFACE_AREA>
20.310000000000002

> <JCHEM_REFRACTIVITY>
46.28560000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.43e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(pyrrolidin-1-yl)pentan-3-one

> <JCHEM_VEBER_RULE>
1

> <NAME>
2-(1-Pyrrolidinyl)-3-pentanone

> <CAS>
97073-16-0

$$$$