Molecule

ID:83861

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃ClN₂OS
Molecular Mass
280.77312
Exact Mass
280.04371173
Charge
0
InChI
InChI=1S/C13H13ClN2OS/c1-9-3-5-12(6-4-9)16(10(2)17)13-15-11(7-14)8-18-13/h3-6,8H,7H2,1-2H3
InChIKey
HXAJBOJONYEPHY-UHFFFAOYSA-N
Canonic Smiles
ClCc1csc(n1)N(c1ccc(cc1)C)C(=O)C
Isomeric Smiles
N(c1nc(cs1)CCl)(c1ccc(cc1)C)C(=O)C
Calculated Properties
JChem
Acid pKa
19.33144
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.2581587
LogD (pH = 7.4)
3.258159
Log P
3.258159
Molar Refractivity
72.8821
Polarizability
28.027765
Polar Surface Area
33.2
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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