Mrv0541 02241217192D          

 11 11  0  0  0  0            999 V2000
   -0.0405    1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7005    1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4430    1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4430    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7005   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0405    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7005   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7005   -1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4430   -1.4430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4430    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4430    1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  2  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB008257

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H10O/c1-2-9(8-11)10-6-4-3-5-7-10/h2-8H,1H3/b9-2-

> <INCHI_KEY>
DYAOGZLLMZQVHY-MBXJOHMKSA-N

> <FORMULA>
C10H10O

> <MOLECULAR_WEIGHT>
146.1858

> <EXACT_MASS>
146.073164942

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
16.125750169603528

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-2-phenylbut-2-enal

> <ALOGPS_LOGP>
2.74

> <JCHEM_LOGP>
2.429053830333333

> <ALOGPS_LOGS>
-2.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.342761709135801

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
46.491600000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.47e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-2-phenylbut-2-enal

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB008257

> <GENERIC_NAME>
2-Phenyl-2-butenal

$$$$