Mrv0541 09071422392D          

 14 14  0  0  0  0            999 V2000
    1.4289   -0.0000    0.0000 C   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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   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   -0.4125    0.0000 C   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
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  6  1  2  0  0  0  0
  6  2  1  0  0  0  0
  6  5  1  0  0  0  0
  7  3  2  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
 10  7  1  0  0  0  0
 11  9  2  0  0  0  0
 12  8  2  0  0  0  0
 12  9  1  4  0  0  0
 13  8  1  0  0  0  0
 14  9  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM003600

> <DATABASE_NAME>
chemdb

> <SMILES>
OC(=N)N=C(O)CC1=CC=C(Br)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H9BrN2O2/c10-7-3-1-6(2-4-7)5-8(13)12-9(11)14/h1-4H,5H2,(H3,11,12,13,14)

> <INCHI_KEY>
ICQRYPIUHBIXIF-UHFFFAOYSA-N

> <FORMULA>
C9H9BrN2O2

> <MOLECULAR_WEIGHT>
257.084

> <EXACT_MASS>
255.984740189

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
21.03061110381246

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(4-bromophenyl)-1-[(C-hydroxycarbonimidoyl)imino]ethan-1-ol

> <ALOGPS_LOGP>
1.28

> <JCHEM_LOGP>
1.9964972519329824

> <ALOGPS_LOGS>
-3.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
4.939954117643586

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.709521880548157

> <JCHEM_PKA_STRONGEST_BASIC>
2.433742533084158

> <JCHEM_POLAR_SURFACE_AREA>
76.67

> <JCHEM_REFRACTIVITY>
66.5115

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.92e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(4-bromophenyl)-1-(C-hydroxycarbonimidoylimino)ethanol

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4641

> <NAME>
P-Bromophenylacetylurea

> <TYPES>
Organic Compound; Pesticide; Organobromide; Insecticide; Bromide Compound; Industrial/Workplace Toxin; Synthetic Compound; Human Neurotoxin

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