Mrv1572004221603292D          

 27 31  0  0  0  0            999 V2000
   -2.3676    0.4897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1129   -0.2950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8154    1.1026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3059   -0.4668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0850   -0.6937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2276    0.9855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4208   -1.4472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0481    1.0715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0084    0.9309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7537    0.1462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2645   -0.6077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8918    0.2319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9361   -2.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5328    0.4039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1155   -2.0288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1970   -0.3497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2202   -1.2752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3765   -0.4357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3409    1.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0713    0.1459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3692   -2.6964    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.6817   -1.0172    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2718   -2.8684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3533    0.4899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3406    2.2406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0407   -1.1892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3264    0.9305    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  5  2  0  0  0  0
  8  6  2  0  0  0  0
  9  3  2  0  0  0  0
 10  4  2  0  0  0  0
 10  9  1  0  0  0  0
 11  5  1  0  0  0  0
 12  6  1  0  0  0  0
 13  7  1  0  0  0  0
 14  8  1  0  0  0  0
 15 13  2  0  0  0  0
 16 14  2  0  0  0  0
 17 11  2  0  0  0  0
 17 15  1  0  0  0  0
 18 12  2  0  0  0  0
 18 16  1  0  0  0  0
 19  9  1  0  0  0  0
 20 10  1  0  0  0  0
 20 11  1  0  0  0  0
 20 12  1  0  0  0  0
 21 15  1  0  0  0  0
 22 16  1  0  0  0  0
 23 13  1  0  0  0  0
 24 14  1  0  0  0  0
 25 19  2  0  0  0  0
 26 17  1  0  0  0  0
 26 18  1  0  0  0  0
 27 19  1  0  0  0  0
 27 20  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM017028

> <DATABASE_NAME>
chemdb

> <SMILES>
OC1=C(Br)C2=C(C=C1)C1(OC(=O)C3=CC=CC=C13)C1=C(O2)C(Br)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H10Br2O5/c21-15-13(23)7-5-11-17(15)26-18-12(6-8-14(24)16(18)22)20(11)10-4-2-1-3-9(10)19(25)27-20/h1-8,23-24H

> <INCHI_KEY>
ZDTNHRWWURISAA-UHFFFAOYSA-N

> <FORMULA>
C20H10Br2O5

> <MOLECULAR_WEIGHT>
490.103

> <EXACT_MASS>
487.889499

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
39.67132406865534

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4',5'-dibromo-3',6'-dihydroxy-3H-spiro[2-benzofuran-1,9'-xanthene]-3-one

> <ALOGPS_LOGP>
5.11

> <JCHEM_LOGP>
5.417848073999999

> <ALOGPS_LOGS>
-4.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.95831742651753

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.35566318028038

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7904129114602836

> <JCHEM_POLAR_SURFACE_AREA>
75.99000000000001

> <JCHEM_REFRACTIVITY>
106.46570000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.99e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4',5'-dibromofluorescein

> <JCHEM_VEBER_RULE>
0

> <NAME>
4',5'-Dibromofluorescein

> <CAS>
596-03-2

> <SYNONYMS>
4',5'-dibromo-3',6'-dihydroxy-3H-spiro[2-benzofuran-1,9'-xanthene]-3-one

$$$$