Mrv1572004251603512D          

 15 16  0  0  0  0            999 V2000
    4.8946    6.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    5.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091    5.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5926    1.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8476    1.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7676    1.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    3.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091    3.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    2.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3235    3.5277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5127    1.8053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  2  0  0  0  0
  7  4  1  0  0  0  0
  8  4  2  0  0  0  0
 11  5  2  0  0  0  0
 11  6  1  0  0  0  0
 12  9  2  0  0  0  0
 12 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13  7  2  0  0  0  0
  9 13  1  4  0  0  0
 14 10  2  0  0  0  0
 15  8  1  0  0  0  0
 15 13  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM007184

> <DATABASE_NAME>
chemdb

> <SMILES>
O=CC(=CC1=CC=CO1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H10O2/c14-10-12(9-13-7-4-8-15-13)11-5-2-1-3-6-11/h1-10H

> <INCHI_KEY>
JPESOGFYFXAURP-UHFFFAOYSA-N

> <FORMULA>
C13H10O2

> <MOLECULAR_WEIGHT>
198.221

> <EXACT_MASS>
198.068079562

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
21.192083297658932

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(furan-2-yl)-2-phenylprop-2-enal

> <ALOGPS_LOGP>
2.78

> <JCHEM_LOGP>
2.705804447

> <ALOGPS_LOGS>
-3.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8759510340205483

> <JCHEM_POLAR_SURFACE_AREA>
30.21

> <JCHEM_REFRACTIVITY>
58.9775

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.69e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(furan-2-yl)-2-phenylprop-2-enal

> <JCHEM_VEBER_RULE>
1

> <NAME>
2-PHENYL-3-(2-FURYL)-PROP-2-ENAL

> <CAS>
57568-60-2

> <SYNONYMS>
3-(2-Furanyl)-2-phenyl-2-propenal

$$$$