Molecule

ID:17741

General Information
Structure
MolImage
Molecular Formula
C₁₀H₉ClN₂OS
Molecular Mass
240.70926
Exact Mass
240.0124116
Charge
0
InChI
InChI=1S/C10H9ClN2OS/c1-6-2-3-8-7(4-6)12-10(15-8)13-9(14)5-11/h2-4H,5H2,1H3,(H,12,13,14)
InChIKey
OVTBAYQVGPQKEP-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)Nc1nc2c(s1)ccc(c2)C
Isomeric Smiles
c12c(sc(n1)NC(=O)CCl)ccc(c2)C
Calculated Properties
JChem
Acid pKa
10.568099
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.086193
LogD (pH = 7.4)
3.0859172
Log P
3.0861974
Molar Refractivity
61.2594
Polarizability
24.112463
Polar Surface Area
41.99
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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