Mrv0541 02241216172D          

 10 10  0  0  0  0            999 V2000
   -1.0149    1.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8394    1.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0950    0.2261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4285   -0.2590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7634    0.2261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0489   -0.1862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6658    0.2261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0489   -1.0108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3804   -0.1862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0950    0.2261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM004929

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H10O2/c1-2-4-7(9)8-5-3-6-10-8/h3,5-6H,2,4H2,1H3

> <INCHI_KEY>
GONWJZJNVDRECJ-UHFFFAOYSA-N

> <FORMULA>
C8H10O2

> <MOLECULAR_WEIGHT>
138.1638

> <EXACT_MASS>
138.068079564

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
15.071389044437527

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(furan-2-yl)butan-1-one

> <ALOGPS_LOGP>
1.82

> <JCHEM_LOGP>
1.7362444906666663

> <ALOGPS_LOGS>
-1.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.606484754505466

> <JCHEM_PKA_STRONGEST_BASIC>
-4.179093353960376

> <JCHEM_POLAR_SURFACE_AREA>
30.21

> <JCHEM_REFRACTIVITY>
38.0796

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.09e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(furan-2-yl)butan-1-one

> <JCHEM_VEBER_RULE>
1

> <NAME>
2-BUTYRYLFURAN

> <CAS>
4208-57-5

> <SYNONYMS>
1-(2-Furanyl)-1-butanone

$$$$