Mrv1652304082022482D          

  7  6  0  0  0  0            999 V2000
   -1.0721    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7865   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0721   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7865   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  3  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
  6  7  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0072

> <DATABASE_NAME>
t3db

> <SMILES>
CCCCC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H12O/c1-3-4-5-6(2)7/h3-5H2,1-2H3

> <INCHI_KEY>
QQZOPKMRPOGIEB-UHFFFAOYSA-N

> <FORMULA>
C6H12O

> <MOLECULAR_WEIGHT>
100.1589

> <EXACT_MASS>
100.088815006

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
12.260542829270914

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
hexan-2-one

> <ALOGPS_LOGP>
1.45

> <JCHEM_LOGP>
1.6959529853333333

> <ALOGPS_LOGS>
-1.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.643570107729342

> <JCHEM_PKA_STRONGEST_BASIC>
-7.270862577082193

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
30.023699999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.14e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hexanone

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0072

> <NAME>
2-Oxohexane

> <CAS>
591-78-6

> <SYNONYMS>
2-Hexanone; 2-Hexanone Methyl N-butyl ketone; Butyl methyl ketone; Hexan-2-one; Methyl butyl ketone; Methyl N-butyl ketone; MNBK; N-Butyl methyl ketone; Propylacetone

> <TYPES>
Organic Compound; Solvent; Ketone; Food Toxin; Metabolite; Industrial/Workplace Toxin; Natural Compound

$$$$