Molecule

ID:39645

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆ClNO₄S
Molecular Mass
305.77774
Exact Mass
305.04885668
Charge
0
InChI
InChI=1S/C12H16ClNO4S/c1-8(2)7-11(12(15)16)14-19(17,18)10-5-3-9(13)4-6-10/h3-6,8,11,14H,7H2,1-2H3,(H,15,16)
InChIKey
OBAXKZOSVQFXHA-UHFFFAOYSA-N
Canonic Smiles
CC(CC(C(=O)O)NS(=O)(=O)c1ccc(cc1)Cl)C
Isomeric Smiles
S(=O)(=O)(NC(C(=O)O)CC(C)C)c1ccc(cc1)Cl
Calculated Properties
JChem
Acid pKa
3.1783001
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.41017646
LogD (pH = 7.4)
-0.7436068
Log P
2.707855
Molar Refractivity
72.1695
Polarizability
29.14922
Polar Surface Area
83.47
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