Mrv1533004251506082D          

 10 10  0  0  0  0            999 V2000
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM065364

> <DATABASE_NAME>
chemdb

> <SMILES>
CCC(=O)C1=CC=CN=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H9NO/c1-2-8(10)7-4-3-5-9-6-7/h3-6H,2H2,1H3

> <INCHI_KEY>
VDNKJMUNLKAGAM-UHFFFAOYSA-N

> <FORMULA>
C8H9NO

> <MOLECULAR_WEIGHT>
135.166

> <EXACT_MASS>
135.068413914

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
14.482464607421353

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(pyridin-3-yl)propan-1-one

> <ALOGPS_LOGP>
0.91

> <JCHEM_LOGP>
1.0137567546666666

> <ALOGPS_LOGS>
-0.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.14067687305293

> <JCHEM_PKA_STRONGEST_BASIC>
3.810466088863582

> <JCHEM_POLAR_SURFACE_AREA>
29.96

> <JCHEM_REFRACTIVITY>
38.930800000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.04e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(pyridin-3-yl)propan-1-one

> <JCHEM_VEBER_RULE>
1

> <NAME>
1-(3-Pyridyl)propan-1-one

> <CAS>
1570-48-5

> <SYNONYMS>
1-(3-Pyridinyl)-1-propanone; 1-(3-PYRIDYL)-1-PROPANONE; 1-(3-pyridyl)propan-1-one; 1-(pyridin-3-yl)propan-1-one; 1-Propanone, 1-(3-pyridinyl)-; 1-Propanone, 1-(3-pyridyl)-; 1-Pyridin-3-yl-propan-1-one; 111365; 2-(2-amino-6,8-dichloro-9-purinyl)-5-(hydroxymethyl)oxolane-3,4-diol; 3-Propionyl pyridine; 3-Propionylperazine; 3-Propionylpyridine; 3-Pyridyl ethyl ketone; ETHYL 3-PYRIDYL KETONE; Ethyl 3-Pyridyl ketone (en); Ethyl 3-pyridylketone; [1570-48-5]

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