Molecule

ID:116014

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁ClN₂O₂S
Molecular Mass
282.74594
Exact Mass
282.02297628
Charge
0
InChI
InChI=1S/C12H11ClN2O2S/c1-6-2-8(13)3-9-10(6)14-12(18-9)15-4-7(5-15)11(16)17/h2-3,7H,4-5H2,1H3,(H,16,17)
InChIKey
FAOMMPXSWHEYSV-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CN(C1)c1sc2c(n1)c(C)cc(c2)Cl
Isomeric Smiles
c1(nc2c(s1)cc(cc2C)Cl)N1CC(C1)C(=O)O
Calculated Properties
JChem
Acid pKa
4.5219226
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.477159
LogD (pH = 7.4)
0.7102793
Log P
3.366861
Molar Refractivity
69.7485
Polarizability
27.57924
Polar Surface Area
53.43
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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