Mrv1652306031607382D          

 29 32  0  0  0  0            999 V2000
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    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    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    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
    5.0013   -0.4125    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
    5.7158    0.0000    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
    4.2868    0.0000    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
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6585    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  7  3  2  0  0  0  0
  8  4  2  0  0  0  0
  8  7  1  0  0  0  0
  9  5  2  0  0  0  0
 10  6  1  0  0  0  0
 11  5  1  0  0  0  0
 12  6  2  0  0  0  0
 13  7  1  0  0  0  0
 13  9  1  0  0  0  0
 13 10  2  0  0  0  0
 16 11  2  0  0  0  0
 16 14  1  0  0  0  0
 17 12  1  0  0  0  0
 17 15  1  0  0  0  0
 18  9  1  0  0  0  0
 18 14  2  0  0  0  0
 19 10  1  0  0  0  0
 19 15  2  0  0  0  0
 20  8  1  0  0  0  0
 21 11  1  0  0  0  0
 22 12  1  0  0  0  0
 23 14  1  0  0  0  0
 24 15  1  0  0  0  0
 25 16  1  0  0  0  0
 26 17  2  0  0  0  0
 27 20  2  0  0  0  0
 28 20  1  0  0  0  0
 29 18  1  0  0  0  0
 29 19  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM010338

> <DATABASE_NAME>
chemdb

> <SMILES>
OC(=O)C1=CC=CC=C1C1=C2C=C(Br)C(=O)C(Br)=C2OC2=C(Br)C(O)=C(Br)C=C12

> <INCHI_IDENTIFIER>
InChI=1S/C20H8Br4O5/c21-11-5-9-13(7-3-1-2-4-8(7)20(27)28)10-6-12(22)17(26)15(24)19(10)29-18(9)14(23)16(11)25/h1-6,25H,(H,27,28)

> <INCHI_KEY>
AZXGXVQWEUFULR-UHFFFAOYSA-N

> <FORMULA>
C20H8Br4O5

> <MOLECULAR_WEIGHT>
647.895

> <EXACT_MASS>
643.710525

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
46.90992404581127

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(2,4,5,7-tetrabromo-6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid

> <ALOGPS_LOGP>
5.76

> <JCHEM_LOGP>
5.99254470593394

> <ALOGPS_LOGS>
-5.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.0119097225845755

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3859962377584014

> <JCHEM_PKA_STRONGEST_BASIC>
1.9768628849202678

> <JCHEM_POLAR_SURFACE_AREA>
83.83

> <JCHEM_REFRACTIVITY>
133.87680000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.85e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(2,4,5,7-tetrabromo-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Benzoic acid, 2-(2,4,5,7-tetrabromo-6-hydroxy-3-oxo-3H-xanthen-9-yl)-

> <CAS>
152-75-0

> <SYNONYMS>
2-(2,4,5,7-tetrabromo-6-hydroxy-3-oxo-3h-xanthen-9-yl)benzoic acid

$$$$