Molecule

ID:41689

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁ClN₂O₂S
Molecular Mass
282.74594
Exact Mass
282.02297628
Charge
0
InChI
InChI=1S/C12H11ClN2O2S/c1-8(16)15-9-3-2-4-10(5-9)17-7-11-6-14-12(13)18-11/h2-6H,7H2,1H3,(H,15,16)
InChIKey
PKTGMAZTFQFXEI-UHFFFAOYSA-N
Canonic Smiles
CC(=O)Nc1cccc(c1)OCc1cnc(s1)Cl
Isomeric Smiles
c1(ncc(s1)COc1cc(NC(=O)C)ccc1)Cl
Calculated Properties
JChem
Acid pKa
13.940596
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.4830022
LogD (pH = 7.4)
2.4830043
Log P
2.4830046
Molar Refractivity
72.0152
Polarizability
27.154318
Polar Surface Area
51.22
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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