Mrv0541 05031420422D          

 17 18  0  0  0  0            999 V2000
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  7  6  2  0  0  0  0
  9  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 10  8  2  0  0  0  0
 11  8  1  0  0  0  0
 13 11  1  0  0  0  0
 14  7  1  0  0  0  0
 14 11  2  0  0  0  0
 15  9  1  4  0  0  0
 15 12  2  0  0  0  0
 16 10  1  0  0  0  0
 16 12  1  0  0  0  0
 17 12  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4513

> <DATABASE_NAME>
t3db

> <SMILES>
OC(NC1=CC(Cl)=NC=C1)=NC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H10ClN3O/c13-11-8-10(6-7-14-11)16-12(17)15-9-4-2-1-3-5-9/h1-8H,(H2,14,15,16,17)

> <INCHI_KEY>
GPXLRLUVLMHHIK-UHFFFAOYSA-N

> <FORMULA>
C12H10ClN3O

> <MOLECULAR_WEIGHT>
247.68

> <EXACT_MASS>
247.051239664

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
24.509460654684112

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(2-chloropyridin-4-yl)-N'-phenylcarbamimidic acid

> <ALOGPS_LOGP>
1.72

> <JCHEM_LOGP>
3.352661257666666

> <ALOGPS_LOGS>
-3.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.647102936081798

> <JCHEM_PKA_STRONGEST_BASIC>
5.501856980078117

> <JCHEM_POLAR_SURFACE_AREA>
57.510000000000005

> <JCHEM_REFRACTIVITY>
70.5171

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.08e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
forchlorfenuron

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4513

> <NAME>
Forchlorfenuron

> <CAS>
68157-60-8

> <SYNONYMS>
1-(2-chloro-4-pyridinyl)-3-phenylurea; 1-(2-chloro-4-pyridyl)-3-phenylurea, N-(2-chloro-4-pyridinyl)-N'-phenylurea; N-(2-chloro(4-pyridyl))(phenylamino)carboxamide

> <TYPES>
Organic Compound; Organochloride; Amine; Food Toxin; Synthetic Compound; Plant Growth Regulator

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