Molecule

ID:82742

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₂ClNO₄S₂
Molecular Mass
357.83238
Exact Mass
356.98962755
Charge
0
InChI
InChI=1S/C14H12ClNO4S2/c15-10-3-5-11(6-4-10)22(19,20)9-8-21-13-12(14(17)18)2-1-7-16-13/h1-7H,8-9H2,(H,17,18)
InChIKey
UQBJEHFNIQLGDU-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)S(=O)(=O)CCSc1ncccc1C(=O)O
Isomeric Smiles
S(=O)(=O)(c1ccc(cc1)Cl)CCSc1ncccc1C(=O)O
Calculated Properties
JChem
Acid pKa
3.7024906
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.9315934
LogD (pH = 7.4)
-0.5485842
Log P
2.621054
Molar Refractivity
86.8337
Polarizability
34.203506
Polar Surface Area
84.33
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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