Mrv0541 05061309582D          

 11 11  0  0  0  0            999 V2000
    1.9031    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6176    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7812    0.4369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2291    1.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3320    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3687   -0.2775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4755    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7610    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7610    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5617   -0.1060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0465    0.7145    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
  5  2  1  0  0  0  0
  6  3  2  0  0  0  0
  7  4  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  5  1  0  0  0  0
 11  8  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB016854

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H10O3/c1-2-5-11-8(9)7-4-3-6-10-7/h3-4,6H,2,5H2,1H3

> <INCHI_KEY>
HSCVIIISAAEVQT-UHFFFAOYSA-N

> <FORMULA>
C8H10O3

> <MOLECULAR_WEIGHT>
154.1632

> <EXACT_MASS>
154.062994186

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
16.116025377332047

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
propyl furan-2-carboxylate

> <ALOGPS_LOGP>
2.23

> <JCHEM_LOGP>
1.9162997736666667

> <ALOGPS_LOGS>
-1.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.618945036392132

> <JCHEM_POLAR_SURFACE_AREA>
39.44

> <JCHEM_REFRACTIVITY>
39.7468

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.34e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
propyl furan-2-carboxylate

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB016854

> <GENERIC_NAME>
Propyl 2-furoate

$$$$