Mrv1572004191601262D          

 15 14  0  0  0  0            999 V2000
   -1.6331   -1.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6331   -0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9393    1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9186   -1.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9186   -0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2248    0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5103    1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2041    0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5103   -0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5103    1.8857    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.2248   -0.1768    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2041   -0.1768    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9186    1.0607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5103   -1.4143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2964    0.0000    0.0000 Li  0  3  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  3  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
 10  7  1  0  0  0  0
 11  6  1  0  0  0  0
 11  9  1  0  0  0  0
 12  5  1  0  0  0  0
 12  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13  8  2  0  0  0  0
 14  9  2  0  0  0  0
M  CHG  2  11  -1  15   1
M  END
> <DATABASE_ID>
CHEM004547

> <DATABASE_NAME>
chemdb

> <SMILES>
[Li+].CCC(C)N1C(=O)[N-]C(C)=C(Br)C1=O

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

> <INCHI_KEY>
VIMSQXDDXJYTLW-UHFFFAOYSA-M

> <FORMULA>
C9H12BrLiN2O2

> <MOLECULAR_WEIGHT>
267.05

> <EXACT_MASS>
266.024219

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
22.03588489143765

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
lithium(1+) ion 5-bromo-3-(butan-2-yl)-6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-ide

> <ALOGPS_LOGP>
1.30

> <JCHEM_LOGP>
1.6918567489999998

> <ALOGPS_LOGS>
-1.43

> <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>
46.61

> <JCHEM_REFRACTIVITY>
57.1858

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.95e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lithium(1+) ion 5-bromo-6-methyl-2,4-dioxo-3-(sec-butyl)-1H-pyrimidin-1-ide

> <JCHEM_VEBER_RULE>
0

> <NAME>
Bromacil, lithium salt

> <CAS>
53404-19-6

> <SYNONYMS>
2,4(1H,3H)-Pyrimidinedione, 5-bromo-6-methyl-3-(1-methylpropyl)-, lithium salt (1:1); 2,4-(1H,3H)-Pyrimidinedione,

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