Mrv0541 05061305102D          

  9  9  0  0  0  0            999 V2000
    0.7145    1.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.2292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.4208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  1  1  0  0  0  0
  7  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  5  1  0  0  0  0
  8  7  2  0  0  0  0
  9  6  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM024368

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(=O)C1=NCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C7H11NO/c1-6(9)7-4-2-3-5-8-7/h2-5H2,1H3

> <INCHI_KEY>
GNZWXNKZMHJXNU-UHFFFAOYSA-N

> <FORMULA>
C7H11NO

> <MOLECULAR_WEIGHT>
125.1683

> <EXACT_MASS>
125.084063979

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
13.912207971655857

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(3,4,5,6-tetrahydropyridin-2-yl)ethan-1-one

> <ALOGPS_LOGP>
0.82

> <JCHEM_LOGP>
1.303408684

> <ALOGPS_LOGS>
-1.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.43239687061818

> <JCHEM_PKA_STRONGEST_BASIC>
3.8861310349013785

> <JCHEM_POLAR_SURFACE_AREA>
29.43

> <JCHEM_REFRACTIVITY>
35.990899999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.82e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(3,4,5,6-tetrahydropyridin-2-yl)ethanone

> <JCHEM_VEBER_RULE>
1

> <NAME>
6-Acetyl-1,2,3,4-tetrahydropyridine

> <CAS>
27300-27-2

$$$$