Mrv0541 02241216032D          

  8  8  0  0  0  0            999 V2000
   -1.6083    0.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9483    0.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9483   -0.5363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1233   -0.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3709   -0.1237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1958   -0.1237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6083    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1233    0.5363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM022797

> <DATABASE_NAME>
chemdb

> <SMILES>
CCC1=CC=C(C)O1

> <INCHI_IDENTIFIER>
InChI=1S/C7H10O/c1-3-7-5-4-6(2)8-7/h4-5H,3H2,1-2H3

> <INCHI_KEY>
NBXLPPVOZWYADY-UHFFFAOYSA-N

> <FORMULA>
C7H10O

> <MOLECULAR_WEIGHT>
110.1537

> <EXACT_MASS>
110.073164942

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
13.041231391276314

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-ethyl-5-methylfuran

> <ALOGPS_LOGP>
2.90

> <JCHEM_LOGP>
2.0351363773333335

> <ALOGPS_LOGS>
-1.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.2050935833545626

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
33.394800000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.68e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-ethyl-5-methylfuran

> <JCHEM_VEBER_RULE>
1

> <NAME>
2-Ethyl-5-methylfuran

> <CAS>
1703-52-2

$$$$