Molecule

ID:31936

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂ClNO₄S
Molecular Mass
289.73528
Exact Mass
289.01755655
Charge
0
InChI
InChI=1S/C11H12ClNO4S/c12-9-4-3-8(11(14)15)7-10(9)13-5-1-2-6-18(13,16)17/h3-4,7H,1-2,5-6H2,(H,14,15)
InChIKey
RIXSJOHKJMEPTD-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1N1CCCCS1(=O)=O)C(=O)O
Isomeric Smiles
S1(=O)(=O)N(c2cc(C(=O)O)ccc2Cl)CCCC1
Calculated Properties
JChem
Acid pKa
3.9773388
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.14157501
LogD (pH = 7.4)
-1.782248
Log P
1.3896754
Molar Refractivity
67.3637
Polarizability
26.63258
Polar Surface Area
74.68
Rotatable Bonds
2
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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