Mrv0541 05061308142D          

 16 17  0  0  0  0            999 V2000
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    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  5  2  0  0  0  0
  8  6  1  0  0  0  0
  9  5  1  0  0  0  0
  9  7  2  0  0  0  0
 10  3  1  0  0  0  0
 11  7  1  0  0  0  0
 12 10  2  0  0  0  0
 13 11  2  0  0  0  0
 14 11  1  0  0  0  0
 15  1  1  0  0  0  0
 15  9  1  0  0  0  0
 16  8  1  0  0  0  0
 16 10  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM029031

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=C(C=C2C=CC(=O)OC2=C1)C(O)=O

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

> <INCHI_KEY>
GQYZDAIERJIQDI-UHFFFAOYSA-N

> <FORMULA>
C11H8O5

> <MOLECULAR_WEIGHT>
220.1782

> <EXACT_MASS>
220.037173366

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
20.566812190550596

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-methoxy-2-oxo-2H-chromene-6-carboxylic acid

> <ALOGPS_LOGP>
1.91

> <JCHEM_LOGP>
1.2832712576666665

> <ALOGPS_LOGS>
-2.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8275232293334964

> <JCHEM_PKA_STRONGEST_BASIC>
-4.8974525605534405

> <JCHEM_POLAR_SURFACE_AREA>
72.83000000000001

> <JCHEM_REFRACTIVITY>
55.268000000000015

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.93e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-methoxy-2-oxochromene-6-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Buntansin A

> <CAS>
52525-63-0

$$$$