Molecule

ID:60063

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁ClN₂O₂S
Molecular Mass
282.74594
Exact Mass
282.02297628
Charge
0
InChI
InChI=1S/C12H11ClN2O2S/c1-7-10(11(16)17)18-12(15-7)14-6-8-4-2-3-5-9(8)13/h2-5H,6H2,1H3,(H,14,15)(H,16,17)
InChIKey
KDJVVPBKOHEDDG-UHFFFAOYSA-N
Canonic Smiles
Clc1ccccc1CNc1nc(c(s1)C(=O)O)C
Isomeric Smiles
c1(c(nc(s1)NCc1c(Cl)cccc1)C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.902067
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.4229561
LogD (pH = 7.4)
-0.17995882
Log P
3.038977
Molar Refractivity
71.9827
Polarizability
26.739662
Polar Surface Area
62.22
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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