Molecule

ID:81572

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇ClNO₄PS
Molecular Mass
337.759441
Exact Mass
337.03044334
Charge
0
InChI
InChI=1S/C12H17ClNO4PS/c1-4-16-19(20,17-5-2)14-12(15)18-11-7-6-10(13)8-9(11)3/h6-8H,4-5H2,1-3H3,(H,14,15,20)
InChIKey
AODFMUAVGDIZTB-UHFFFAOYSA-N
Canonic Smiles
CCOP(=S)(NC(=O)Oc1ccc(cc1C)Cl)OCC
Isomeric Smiles
P(=S)(NC(=O)Oc1ccc(cc1C)Cl)(OCC)OCC
Calculated Properties
JChem
Acid pKa
6.3929877
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
4.101755
LogD (pH = 7.4)
3.4342232
Log P
4.1477513
Molar Refractivity
83.4531
Polarizability
33.169685
Polar Surface Area
56.79
Rotatable Bonds
7
Lipinski's Rule of Five
true
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