Molecule

ID:114632

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄ClNO₃S
Molecular Mass
287.76246
Exact Mass
287.03829199
Charge
0
InChI
InChI=1S/C12H14ClNO3S/c13-12(15)9-5-7-11(8-6-9)18(16,17)14-10-3-1-2-4-10/h5-8,10,14H,1-4H2
InChIKey
QBDYXXCUISMUDG-UHFFFAOYSA-N
Canonic Smiles
ClC(=O)c1ccc(cc1)S(=O)(=O)NC1CCCC1
Isomeric Smiles
S(=O)(=O)(NC1CCCC1)c1ccc(C(=O)Cl)cc1
Calculated Properties
JChem
Acid pKa
9.743106
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.348545
LogD (pH = 7.4)
2.3468254
Log P
2.348567
Molar Refractivity
70.6405
Polarizability
27.898384
Polar Surface Area
63.24
Rotatable Bonds
3
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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