Mrv1572004251601462D          

 11 12  0  0  0  0            999 V2000
    0.3590    5.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6689    1.9642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9239    2.7489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8439    1.9642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6689    5.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8439    5.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2564    3.2338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2564    4.0588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5890    2.7489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9239    4.5437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5890    4.5437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  2  0  0  0  0
  6  1  1  0  0  0  0
  6  5  1  0  0  0  0
  7  3  2  0  0  0  0
  8  7  1  0  0  0  0
  9  4  1  0  0  0  0
  9  7  1  0  0  0  0
 10  5  1  0  0  0  0
 10  8  1  0  0  0  0
 11  6  1  0  0  0  0
 11  8  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM005774

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1COC(O1)C1=CC=CO1

> <INCHI_IDENTIFIER>
InChI=1S/C8H10O3/c1-6-5-10-8(11-6)7-3-2-4-9-7/h2-4,6,8H,5H2,1H3

> <INCHI_KEY>
YYYNPYRBPLTQJC-UHFFFAOYSA-N

> <FORMULA>
C8H10O3

> <MOLECULAR_WEIGHT>
154.165

> <EXACT_MASS>
154.062994182

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
15.964860411172973

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(furan-2-yl)-4-methyl-1,3-dioxolane

> <ALOGPS_LOGP>
0.85

> <JCHEM_LOGP>
1.4332218396666665

> <ALOGPS_LOGS>
-1.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.935686014423085

> <JCHEM_POLAR_SURFACE_AREA>
31.6

> <JCHEM_REFRACTIVITY>
38.24690000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.56e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(furan-2-yl)-4-methyl-1,3-dioxolane

> <JCHEM_VEBER_RULE>
1

> <NAME>
FURFURAL PROPYLENEGLYCOL ACETAL

> <CAS>
4359-54-0

$$$$