Mrv0541 02241216092D          

 16 15  0  0  0  0            999 V2000
    1.1539   -1.7317    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1539   -0.9067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2368   -0.0817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6596    0.4118    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4946    1.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2467    1.4839    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9896    1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1546    0.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4017   -0.4946    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9789   -1.0717    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3296   -0.9889    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9789    0.2475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1539    1.7317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5667    1.6489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9789    0.4118    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4118    0.0004    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 13  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM017756

> <DATABASE_NAME>
chemdb

> <SMILES>
OC(NC(=O)NC(O)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl

> <INCHI_IDENTIFIER>
InChI=1S/C5H6Cl6N2O3/c6-4(7,8)1(14)12-3(16)13-2(15)5(9,10)11/h1-2,14-15H,(H2,12,13,16)

> <INCHI_KEY>
PPJXIHLNYDVTDI-UHFFFAOYSA-N

> <FORMULA>
C5H6Cl6N2O3

> <MOLECULAR_WEIGHT>
354.831

> <EXACT_MASS>
351.85095831

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
26.971415537835956

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,3-bis(2,2,2-trichloro-1-hydroxyethyl)urea

> <ALOGPS_LOGP>
2.40

> <JCHEM_LOGP>
1.5053824343333335

> <ALOGPS_LOGS>
-3.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.235526087122938

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.002348847026891

> <JCHEM_PKA_STRONGEST_BASIC>
-4.255370117051476

> <JCHEM_POLAR_SURFACE_AREA>
81.59

> <JCHEM_REFRACTIVITY>
64.9048

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.42e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dichloral urea

> <JCHEM_VEBER_RULE>
0

> <NAME>
Dichloralurea

> <CAS>
116-52-9

> <SYNONYMS>
Dicloralurea

$$$$