Mrv0541 05041409222D          

 17 18  0  0  0  0            999 V2000
   -0.7604   -0.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5450   -0.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2754   -1.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4248    0.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8806   -0.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6548    1.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    2.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9097    1.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3957    0.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9897    1.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6110   -1.8216    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.7011   -0.1418    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.1298    2.0602    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    3.1152    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.7743    2.0602    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7347    1.0206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7312    1.1931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  7  6  1  0  0  0  0
  8  4  1  0  0  0  0
  8  6  2  0  0  0  0
  9  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  7  2  0  0  0  0
 11  3  1  0  0  0  0
 12  5  1  0  0  0  0
 13  6  1  0  0  0  0
 14  7  1  0  0  0  0
 15 10  1  0  0  0  0
 16  8  1  0  0  0  0
 16 10  1  0  0  0  0
 17  9  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM015976

> <DATABASE_NAME>
chemdb

> <SMILES>
OC1=C(C=C(Br)C=C1Br)C1=C(Br)C(Br)=C(Br)N1

> <INCHI_IDENTIFIER>
InChI=1S/C10H4Br5NO/c11-3-1-4(9(17)5(12)2-3)8-6(13)7(14)10(15)16-8/h1-2,16-17H

> <INCHI_KEY>
LXMNWKJHYOZUQL-UHFFFAOYSA-N

> <FORMULA>
C10H4Br5NO

> <MOLECULAR_WEIGHT>
553.665

> <EXACT_MASS>
548.62097699

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
34.15271469748652

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,4-dibromo-6-(3,4,5-tribromo-1H-pyrrol-2-yl)phenol

> <ALOGPS_LOGP>
5.92

> <JCHEM_LOGP>
5.860909712333333

> <ALOGPS_LOGS>
-5.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.757523265987363

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.246500428015781

> <JCHEM_PKA_STRONGEST_BASIC>
-7.135491171206495

> <JCHEM_POLAR_SURFACE_AREA>
36.019999999999996

> <JCHEM_REFRACTIVITY>
85.7074

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.12e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,4-dibromo-6-(3,4,5-tribromo-1H-pyrrol-2-yl)phenol

> <JCHEM_VEBER_RULE>
1

> <NAME>
2,3,5-Tribromopyrrole

> <CAS>
77124-07-3

$$$$