Molecule

ID:86387

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄ClN₃O₃S
Molecular Mass
315.77586
Exact Mass
315.04444
Charge
0
InChI
InChI=1S/C12H14ClN3O3S/c1-12(2,3)20(17,18)7-10-15-11(19-16-10)8-4-5-9(13)14-6-8/h4-6H,7H2,1-3H3
InChIKey
MNNRDOGNKGSOGV-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cn1)c1onc(n1)CS(=O)(=O)C(C)(C)C
Isomeric Smiles
S(=O)(=O)(Cc1noc(n1)c1cnc(cc1)Cl)C(C)(C)C
Calculated Properties
JChem
Acid pKa
15.306451
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
2.1272993
LogD (pH = 7.4)
2.1272998
Log P
2.1272998
Molar Refractivity
87.3908
Polarizability
30.236822
Polar Surface Area
85.95
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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