Molecule

ID:39680

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₂ClNO₄S
Molecular Mass
325.76738
Exact Mass
325.01755655
Charge
0
InChI
InChI=1S/C14H12ClNO4S/c15-11-6-8-12(9-7-11)16(10-14(17)18)21(19,20)13-4-2-1-3-5-13/h1-9H,10H2,(H,17,18)
InChIKey
DINSNNGAGBNQJM-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CN(S(=O)(=O)c1ccccc1)c1ccc(cc1)Cl
Isomeric Smiles
S(=O)(=O)(N(CC(=O)O)c1ccc(cc1)Cl)c1ccccc1
Calculated Properties
JChem
Acid pKa
3.1202025
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.41473815
LogD (pH = 7.4)
-0.6918431
Log P
2.7666152
Molar Refractivity
78.6763
Polarizability
31.318125
Polar Surface Area
74.68
Rotatable Bonds
4
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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