Mrv0541 02241215562D          

 23 25  0  0  0  0            999 V2000
   -1.0717    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7866   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3581   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3581   -1.6499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3581    1.6499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3581    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3569    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3569   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7853   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5002   -0.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7866    1.6499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7866    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5003   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2152   -0.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7853    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5002    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5002    1.6499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  7  1  0  0  0  0
  1 14  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3 16  2  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 20  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM023234

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1=C(C(O)=O)C(O)=CC2=C1C(=O)C1=C(C=C(O)C=C1O)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H10O7/c1-5-11-8(4-10(19)12(5)16(22)23)14(20)7-2-6(17)3-9(18)13(7)15(11)21/h2-4,17-19H,1H3,(H,22,23)

> <INCHI_KEY>
DDTNCHWMNZLWKO-UHFFFAOYSA-N

> <FORMULA>
C16H10O7

> <MOLECULAR_WEIGHT>
314.2464

> <EXACT_MASS>
314.042652674

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
29.65147765310298

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,6,8-trihydroxy-1-methyl-9,10-dioxo-9,10-dihydroanthracene-2-carboxylic acid

> <ALOGPS_LOGP>
2.08

> <JCHEM_LOGP>
3.479014407

> <ALOGPS_LOGS>
-3.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.430351466906881

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.2260588045469785

> <JCHEM_PKA_STRONGEST_BASIC>
-4.157683504864875

> <JCHEM_POLAR_SURFACE_AREA>
132.13000000000002

> <JCHEM_REFRACTIVITY>
79.3911

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.49e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,6,8-trihydroxy-1-methyl-9,10-dioxoanthracene-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Laccaic acid D

> <CAS>
18499-84-8

$$$$