Mrv0541 02241219042D          

 12 12  0  0  0  0            999 V2000
   -1.7866   -1.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719   -1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573   -1.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3573   -1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0720   -1.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7866   -1.4430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3573    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3573    1.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573    1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719    1.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  8  2  0  0  0  0
  5 12  1  0  0  0  0
  6  7  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM007180

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H12O/c1-2-10(8-9-12)11-6-4-3-5-7-11/h2-7,9-10H,1,8H2

> <INCHI_KEY>
XQTAGXUFCZLHIQ-UHFFFAOYSA-N

> <FORMULA>
C11H12O

> <MOLECULAR_WEIGHT>
160.2124

> <EXACT_MASS>
160.088815006

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
18.060251553146365

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-phenylpent-4-enal

> <ALOGPS_LOGP>
2.62

> <JCHEM_LOGP>
2.3245462929999996

> <ALOGPS_LOGS>
-3.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.841000867454532

> <JCHEM_PKA_STRONGEST_BASIC>
-6.9650425534993365

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
50.23490000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.87e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-phenylpent-4-enal

> <JCHEM_VEBER_RULE>
1

> <NAME>
3-PHENYL-4-PENTENAL

> <CAS>
939-21-9

$$$$