Molecule

ID:39743

General Information
Structure
Molecular Formula
C₁₁H₁₄ClNOS
Molecular Mass
243.75296
Exact Mass
243.04846275
Charge
0
InChI
InChI=1S/C11H14ClNOS/c12-7-6-11(14)13-8-9-15-10-4-2-1-3-5-10/h1-5H,6-9H2,(H,13,14)
InChIKey
JNVJIDRTXYBFAB-UHFFFAOYSA-N
Canonic Smiles
ClCCC(=O)NCCSc1ccccc1
Isomeric Smiles
C(=O)(CCCl)NCCSc1ccccc1
Calculated Properties
JChem
Acid pKa
14.211433
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.137997
LogD (pH = 7.4)
2.137997
Log P
2.137997
Molar Refractivity
65.8663
Polarizability
25.607975
Polar Surface Area
29.1
Rotatable Bonds
6
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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