Molecule

ID:85388

General Information
Structure
MolImage
Molecular Formula
C₁₉H₁₇Cl₂O₅PS
Molecular Mass
459.280041
Exact Mass
457.99113663
Charge
0
InChI
InChI=1S/C19H17Cl2O5PS/c1-11-14-6-5-13(26-27(28,23-2)24-3)10-18(14)25-19(22)15(11)8-12-4-7-16(20)17(21)9-12/h4-7,9-10H,8H2,1-3H3
InChIKey
ZZMKCHFDZIYUET-UHFFFAOYSA-N
Canonic Smiles
COP(=S)(Oc1ccc2c(c1)oc(=O)c(c2C)Cc1ccc(c(c1)Cl)Cl)OC
Isomeric Smiles
o1c(=O)c(c(c2c1cc(cc2)OP(=S)(OC)OC)C)Cc1ccc(c(c1)Cl)Cl
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
5.9531274
LogD (pH = 7.4)
5.9531274
Log P
5.9531274
Molar Refractivity
114.3026
Polarizability
45.218353
Polar Surface Area
53.99
Rotatable Bonds
6
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
暂无数据
点击上传数据
References
Bioactivity
Navigation