Molecule

ID:22180

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₈ClNO₄S
Molecular Mass
331.81502
Exact Mass
331.06450674
Charge
0
InChI
InChI=1S/C14H18ClNO4S/c1-9-7-12(11(15)8-13(9)21(2,19)20)16-5-3-10(4-6-16)14(17)18/h7-8,10H,3-6H2,1-2H3,(H,17,18)
InChIKey
FRBJGKLPVTXBFB-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CCN(CC1)c1cc(C)c(cc1Cl)S(=O)(=O)C
Isomeric Smiles
c1(c(cc(c(c1)N1CCC(CC1)C(=O)O)Cl)S(=O)(=O)C)C
Calculated Properties
JChem
Acid pKa
3.7722938
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.3827024
LogD (pH = 7.4)
-1.1629437
Log P
2.112175
Molar Refractivity
82.7181
Polarizability
32.02006
Polar Surface Area
74.68
Rotatable Bonds
3
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