Mrv2104 03152216422D          

 10 10  0  0  0  0            999 V2000
    1.7586    0.3260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5908   -1.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7586   -0.2260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9739    0.0710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1059   -0.7135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3065    0.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3608    0.0710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3065    1.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1455    0.3260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7190   -0.7135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  6  2  0  0  0  0
  9  3  1  0  0  0  0
  9  7  1  0  0  0  0
 10  4  1  0  0  0  0
 10  5  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002360

> <DATABASE_NAME>
phytohub

> <SMILES>
COC1=C(C)OC(C)C1=O

> <INCHI_IDENTIFIER>
InChI=1/C7H10O3/c1-4-6(8)7(9-3)5(2)10-4/h4H,1-3H3

> <INCHI_KEY>
SIMKGHMLPVDSJE-UHFFFAOYNA-N

> <FORMULA>
C7H10O3

> <MOLECULAR_WEIGHT>
142.154

> <EXACT_MASS>
142.062994182

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.008070872338580263

> <JCHEM_AVERAGE_POLARIZABILITY>
14.382969975909853

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-methoxy-2,5-dimethyl-2,3-dihydrofuran-3-one

> <ALOGPS_LOGP>
0.43

> <JCHEM_LOGP>
0.32159008333333305

> <ALOGPS_LOGS>
0.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.08956016534835

> <JCHEM_PKA_STRONGEST_BASIC>
-4.656171891553546

> <JCHEM_POLAR_SURFACE_AREA>
35.53

> <JCHEM_REFRACTIVITY>
38.04390000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.52e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-methoxy-2,5-dimethyl-2H-furan-3-one

> <JCHEM_VEBER_RULE>
1

$$$$