10329
  Mrv1652304062013022D          

 17 18  0  0  0  0            999 V2000
    3.8597   -0.6639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597    0.6639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3412    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3030    0.9191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6525    1.1316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7213   -0.3421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7213    0.3421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.3365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.3365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2071    0.6683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2071   -0.6683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  2  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0096103

> <DATABASE_NAME>
bmdb

> <SMILES>
[H]C1=C([H])C([H])=C2C(OC([H])([H])C2([H])[H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C8H8O/c1-2-4-8-7(3-1)5-6-9-8/h1-4H,5-6H2

> <INCHI_KEY>
HBEDSQVIWPRPAY-UHFFFAOYSA-N

> <FORMULA>
C8H8O

> <MOLECULAR_WEIGHT>
120.1485

> <EXACT_MASS>
120.057514878

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
13.061186017302038

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3-dihydro-1-benzofuran

> <ALOGPS_LOGP>
2.16

> <JCHEM_LOGP>
1.8554630566666663

> <ALOGPS_LOGS>
-1.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.843615976718837

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
35.830799999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.27e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3-dihydrobenzofuran

> <JCHEM_VEBER_RULE>
1

> <BMDB_ID>
BMDB0096103

> <GENERIC_NAME>
2,3-Dihydrobenzofuran

$$$$