Mrv1572004221603362D          

 14 15  0  0  0  0            999 V2000
    6.8513   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  5  4  2  0  0  0  0
  8  1  1  0  0  0  0
  8  2  1  0  0  0  0
  3  9  1  4  0  0  0
  9  4  1  0  0  0  0
  9  6  2  0  0  0  0
 10  5  1  0  0  0  0
 11  6  1  0  0  0  0
 11 10  2  0  0  0  0
 12  8  2  0  0  0  0
 13  7  1  0  0  0  0
 13 10  1  0  0  0  0
 14  7  1  0  0  0  0
 14 11  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM017181

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(=O)C=CC1=CC2=C(OCO2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H10O3/c1-8(12)2-3-9-4-5-10-11(6-9)14-7-13-10/h2-6H,7H2,1H3

> <INCHI_KEY>
XIYPXOFSURQTTJ-UHFFFAOYSA-N

> <FORMULA>
C11H10O3

> <MOLECULAR_WEIGHT>
190.198

> <EXACT_MASS>
190.062994182

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
19.94754166512688

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(2H-1,3-benzodioxol-5-yl)but-3-en-2-one

> <ALOGPS_LOGP>
1.73

> <JCHEM_LOGP>
2.0889452503333334

> <ALOGPS_LOGS>
-3.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.681892888751356

> <JCHEM_PKA_STRONGEST_BASIC>
-4.471392239601213

> <JCHEM_POLAR_SURFACE_AREA>
35.53

> <JCHEM_REFRACTIVITY>
52.37790000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.88e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(2H-1,3-benzodioxol-5-yl)but-3-en-2-one

> <JCHEM_VEBER_RULE>
1

> <NAME>
Piperonal acetone

> <CAS>
3160-37-0

$$$$