Mrv0541 05061305302D          

 16 18  0  0  0  0            999 V2000
    0.7516   -0.5293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0947    0.7959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5293    1.4972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8355    0.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7591    1.8926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2701    0.8217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0109    0.1462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1393    2.2242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8801    1.5487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6209    0.8732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0555    1.5745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5739    2.9254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5762   -0.5550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8196    1.0699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5229    2.2045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3147    2.2499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  6  2  1  0  0  0  0
  6  4  2  0  0  0  0
  7  4  1  0  0  0  0
  8  3  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  2  0  0  0  0
 11  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12  8  2  0  0  0  0
 13  1  1  0  0  0  0
 13  7  1  0  0  0  0
 14  5  1  0  0  0  0
 14 10  1  0  0  0  0
 15  5  1  0  0  0  0
 15 11  1  0  0  0  0
 16  8  1  0  0  0  0
 16  9  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM024805

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=C2OCOC2=C2OC(=O)C=CC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H8O5/c1-13-7-4-6-2-3-8(12)16-9(6)11-10(7)14-5-15-11/h2-4H,5H2,1H3

> <INCHI_KEY>
GHIKZCCKJTXOGO-UHFFFAOYSA-N

> <FORMULA>
C11H8O5

> <MOLECULAR_WEIGHT>
220.1782

> <EXACT_MASS>
220.037173366

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
20.67896357569576

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-methoxy-2H,8H-[1,3]dioxolo[4,5-h]chromen-8-one

> <ALOGPS_LOGP>
1.25

> <JCHEM_LOGP>
1.2489218173333332

> <ALOGPS_LOGS>
-2.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.559537235991328

> <JCHEM_POLAR_SURFACE_AREA>
53.99000000000001

> <JCHEM_REFRACTIVITY>
53.77870000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.79e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-methoxy-2H-[1,3]dioxolo[4,5-h]chromen-8-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
Dracunculin

> <CAS>
28843-40-5

$$$$