Mrv1652306031608302D          

 15 16  0  0  0  0            999 V2000
    5.7158    8.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    8.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    7.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454    3.4340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704    3.4340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    8.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    5.9411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1904    4.2187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5253    4.2187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    7.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.7036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    7.1786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  2  0  0  0  0
  9  4  1  0  0  0  0
 10  5  1  0  0  0  0
 11  8  1  0  0  0  0
 12  6  2  0  0  0  0
 12  7  1  0  0  0  0
 13  8  1  0  0  0  0
 13 12  1  0  0  0  0
 14  9  1  0  0  0  0
 14 10  1  0  0  0  0
 14 11  1  0  0  0  0
 15 13  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM044718

> <DATABASE_NAME>
chemdb

> <SMILES>
O=C(CCN1CCCC1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H17NO/c15-13(12-6-2-1-3-7-12)8-11-14-9-4-5-10-14/h1-3,6-7H,4-5,8-11H2

> <INCHI_KEY>
WRSWNYCNECGVNL-UHFFFAOYSA-N

> <FORMULA>
C13H17NO

> <MOLECULAR_WEIGHT>
203.285

> <EXACT_MASS>
203.131014171

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
23.184181546923103

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-phenyl-3-(pyrrolidin-1-yl)propan-1-one

> <ALOGPS_LOGP>
2.48

> <JCHEM_LOGP>
2.0652020259999997

> <ALOGPS_LOGS>
-1.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.708169270308122

> <JCHEM_PKA_STRONGEST_BASIC>
8.565710005382748

> <JCHEM_POLAR_SURFACE_AREA>
20.310000000000002

> <JCHEM_REFRACTIVITY>
62.130200000000016

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.29e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-phenyl-3-(pyrrolidin-1-yl)propan-1-one

> <JCHEM_VEBER_RULE>
1

> <NAME>
3-(1-pyrrolidinyl)propiophenone

> <CAS>
94-39-3

$$$$