Mrv0541 09261217432D          
 
 14 14  0  0  0  0            999 V2000
   16.9062  -14.7518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9062  -15.5768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6231  -15.9873    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3357  -15.5768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3357  -14.7518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6231  -14.3371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6241  -13.5120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1914  -15.9876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0511  -14.3376    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   19.0511  -15.9867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1914  -14.3367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1918  -13.5117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4761  -14.7510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7612  -14.3360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  2  0  0  0  0
  1  2  1  0  0  0  0
  2  8  2  0  0  0  0
  2  3  1  0  0  0  0
  5  9  1  0  0  0  0
  3  4  1  0  0  0  0
  4 10  1  0  0  0  0
  4  5  2  0  0  0  0
  1 11  1  0  0  0  0
  5  6  1  0  0  0  0
 11 12  1  0  0  0  0
  6  1  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3801

> <DATABASE_NAME>
t3db

> <SMILES>
CCC(C)N1C(=O)NC(C)=C(Br)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H13BrN2O2/c1-4-5(2)12-8(13)7(10)6(3)11-9(12)14/h5H,4H2,1-3H3,(H,11,14)

> <INCHI_KEY>
CTSLUCNDVMMDHG-UHFFFAOYSA-N

> <FORMULA>
C9H13BrN2O2

> <MOLECULAR_WEIGHT>
261.116

> <EXACT_MASS>
260.016040317

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
22.424233490616665

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-bromo-3-(butan-2-yl)-6-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

> <ALOGPS_LOGP>
1.20

> <JCHEM_LOGP>
1.6918567489999998

> <ALOGPS_LOGS>
-1.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.948388885055328

> <JCHEM_PKA_STRONGEST_BASIC>
-5.386748977719668

> <JCHEM_POLAR_SURFACE_AREA>
49.410000000000004

> <JCHEM_REFRACTIVITY>
57.985800000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.20e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bromacil

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3801

> <NAME>
Bromacil

> <CAS>
314-40-9

> <SYNONYMS>
5-bromo-3-(butan-2-yl)-6-methylpyrimidine-2,4(1H,3H)-dione; 5-Bromo-3-sec-butyl-6-methyl-2,4(1H,3H)-pyrimidinedione; 5-Bromo-3-sec-butyl-6-methylpyrimidine-2,4(1H,3H)-dione; 5-Bromo-3-sec.-butyl-6-methyluracil; Borea; Borocil; Bromax; Bromazil; Hyvar; Hyvar X; Hyvarex; Krova; Krovar II; Rokar X; Uragan; Uragon; Urox B; Urox-HX

> <TYPES>
Organic Compound; Pesticide; Organobromide; Amide; Ester; Bromide Compound; Herbicide; Synthetic Compound

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