Mrv0541 05061309592D          

 13 13  0  0  0  0            999 V2000
    0.6656    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801    3.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3649    1.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6199    1.9605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9524    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2380    3.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0945    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5399    1.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9524    2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5235    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5235    2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2850    1.9605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090    3.6829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
  6  5  2  0  0  0  0
  7  2  1  0  0  0  0
  8  3  2  0  0  0  0
  9  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11 10  2  0  0  0  0
 12  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13  7  1  0  0  0  0
 13 10  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB016863

> <DATABASE_NAME>
foodb

> <SMILES>
CCCOC(=O)\C=C/C1=CC=CO1

> <INCHI_IDENTIFIER>
InChI=1S/C10H12O3/c1-2-7-13-10(11)6-5-9-4-3-8-12-9/h3-6,8H,2,7H2,1H3/b6-5-

> <INCHI_KEY>
RRFBKGHLBNBFGL-WAYWQWQTSA-N

> <FORMULA>
C10H12O3

> <MOLECULAR_WEIGHT>
180.2005

> <EXACT_MASS>
180.07864425

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
19.41639437259078

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
propyl (2Z)-3-(furan-2-yl)prop-2-enoate

> <ALOGPS_LOGP>
2.75

> <JCHEM_LOGP>
2.4548906429999997

> <ALOGPS_LOGS>
-3.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.089759060927946

> <JCHEM_POLAR_SURFACE_AREA>
39.44

> <JCHEM_REFRACTIVITY>
49.49250000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.58e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
propyl (2Z)-3-(furan-2-yl)prop-2-enoate

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB016863

> <GENERIC_NAME>
Propyl 2-furanacrylate

$$$$