Mrv0541 02241205382D          

  9  9  0  0  0  0            999 V2000
    2.1434    1.2375    0.0000 Br  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
    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 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   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
    0.0000    0.8250    0.0000 N   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
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D1790

> <DATABASE_NAME>
t3db

> <SMILES>
BrC1=CNC(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H3BrN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9)

> <INCHI_KEY>
LQLQRFGHAALLLE-UHFFFAOYSA-N

> <FORMULA>
C4H3BrN2O2

> <MOLECULAR_WEIGHT>
190.983

> <EXACT_MASS>
189.937789997

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
12.654678346447144

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-bromo-1,2,3,4-tetrahydropyrimidine-2,4-dione

> <ALOGPS_LOGP>
-0.10

> <JCHEM_LOGP>
-0.029797400999999987

> <ALOGPS_LOGS>
-1.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.45869789672864

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.125447508373117

> <JCHEM_PKA_STRONGEST_BASIC>
-6.702316576827645

> <JCHEM_POLAR_SURFACE_AREA>
58.2

> <JCHEM_REFRACTIVITY>
33.57860000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.75e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bromouracil

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1790

> <NAME>
5-Bromouracil

> <CAS>
51-20-7

> <SYNONYMS>
1,2,3,4-tetrahydro-5-bromo-2,4-pyrimidinedione; 2,4-Pyrimidinedione, 1,2,3,4-tetrahydro-5-bromo; 5-Bromo-2,4(1H,3H)-pyrimidinedione; 5-Bromo-2,4-dihydroxypyrimidine; 5-Bromo-2,4-pyrimidinediol; 5-bromopyrimidine-2,4(1H,3H)-dione; Bromouracil; Bromuracil; C4H3BrN2O2; Uracil, 5-bromo-; URB

> <TYPES>
Organic Compound; Organobromide; Amide; Bromide Compound; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

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