Molecule

ID:43284

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇ClN₂O₃S
Molecular Mass
316.80368
Exact Mass
316.06484109
Charge
0
InChI
InChI=1S/C13H17ClN2O3S/c14-11-5-1-2-6-12(11)20(18,19)15-8-4-10-16-9-3-7-13(16)17/h1-2,5-6,15H,3-4,7-10H2
InChIKey
YSTHLLATMWKUEC-UHFFFAOYSA-N
Canonic Smiles
O=C1CCCN1CCCNS(=O)(=O)c1ccccc1Cl
Isomeric Smiles
S(=O)(=O)(c1c(Cl)cccc1)NCCCN1C(=O)CCC1
Calculated Properties
JChem
Acid pKa
9.085603
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.9393986
LogD (pH = 7.4)
0.9316529
Log P
0.9394989
Molar Refractivity
77.9684
Polarizability
30.946564
Polar Surface Area
66.48
Rotatable Bonds
5
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