Molecule

ID:36236

General Information
Structure
MolImage
Molecular Formula
C₇H₁₇ClN₂O₂S
Molecular Mass
228.74008
Exact Mass
228.06992647
Charge
0
InChI
InChI=1S/C7H16N2O2S.ClH/c1-12(10,11)9-6-7-2-4-8-5-3-7;/h7-9H,2-6H2,1H3;1H
InChIKey
OBUMIOSVDHHOFK-UHFFFAOYSA-N
Canonic Smiles
CS(=O)(=O)NCC1CCNCC1.Cl
Isomeric Smiles
S(=O)(=O)(NCC1CCNCC1)C.Cl
Calculated Properties
JChem
Acid pKa
11.418774
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-4.4283886
LogD (pH = 7.4)
-3.759305
Log P
-1.3814678
Molar Refractivity
47.938
Polarizability
19.764751
Polar Surface Area
58.2
Rotatable Bonds
2
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