Molecule

ID:83268

General Information
Structure
MolImage
Molecular Formula
C₂₁H₁₉ClNOPS
Molecular Mass
399.873421
Exact Mass
399.06134954
Charge
0
InChI
InChI=1S/C21H19ClNOPS/c22-18-13-11-17(12-14-18)15-16-23-21(26)25(24,19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-14H,15-16H2,(H,23,26)
InChIKey
GDHKGUXVCVEURJ-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)CCNC(=S)P(=O)(c1ccccc1)c1ccccc1
Isomeric Smiles
P(=O)(c1ccccc1)(c1ccccc1)C(=S)NCCc1ccc(cc1)Cl
Calculated Properties
JChem
Acid pKa
10.757266
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
6.080884
LogD (pH = 7.4)
6.080709
Log P
6.0809
Molar Refractivity
113.6941
Polarizability
44.915104
Polar Surface Area
29.1
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