Mrv0541 02241215282D          

 10  9  0  0  0  0            999 V2000
    1.0721    0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721    1.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3296    1.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3296    1.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3296    0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0721    0.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0721   -0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3296   -1.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4121   -1.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4121   -0.7009    0.0000 O   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  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB013312

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H16O/c1-3-4-5-6-7-8-9(2)10/h5-6H,3-4,7-8H2,1-2H3/b6-5+

> <INCHI_KEY>
RXFZCBZCGBDPDT-AATRIKPKSA-N

> <FORMULA>
C9H16O

> <MOLECULAR_WEIGHT>
140.2227

> <EXACT_MASS>
140.120115134

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
17.661770385353424

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5E)-non-5-en-2-one

> <ALOGPS_LOGP>
2.91

> <JCHEM_LOGP>
2.6677373236666666

> <ALOGPS_LOGS>
-2.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.598880874369318

> <JCHEM_PKA_STRONGEST_BASIC>
-7.277823601883394

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
44.9433

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.49e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5E)-non-5-en-2-one

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB013312

> <GENERIC_NAME>
(E)-5-Nonen-2-one

$$$$