Mrv0541 02241218472D          

 12 13  0  0  0  0            999 V2000
    0.2828   -0.2424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1214    0.5667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6070    1.2144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1214    1.8621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6885    1.6193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6885    0.8095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2548    0.2424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0934   -0.5667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2828   -0.8095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1214   -1.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6070   -1.8621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2548   -1.3765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  9  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB012296

> <DATABASE_NAME>
foodb

> <SMILES>
C\C=C/C1=CC2=C(OCO2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H10O2/c1-2-3-8-4-5-9-10(6-8)12-7-11-9/h2-6H,7H2,1H3/b3-2-

> <INCHI_KEY>
VHVOLFRBFDOUSH-IHWYPQMZSA-N

> <FORMULA>
C10H10O2

> <MOLECULAR_WEIGHT>
162.1852

> <EXACT_MASS>
162.068079564

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
17.465642006460698

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[(1Z)-prop-1-en-1-yl]-2H-1,3-benzodioxole

> <ALOGPS_LOGP>
2.92

> <JCHEM_LOGP>
2.7198163463333334

> <ALOGPS_LOGS>
-2.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.740830767504926

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
47.1847

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.57e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[(1Z)-prop-1-en-1-yl]-2H-1,3-benzodioxole

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB012296

> <GENERIC_NAME>
Isosafrole

$$$$