Molecule

ID:26631

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₇ClN₂OS
Molecular Mass
320.83698
Exact Mass
320.07501185
Charge
0
InChI
InChI=1S/C16H17ClN2OS/c17-11-7-4-5-8-12(11)19-16(20)14-10-6-2-1-3-9-13(10)21-15(14)18/h4-5,7-8H,1-3,6,9,18H2,(H,19,20)
InChIKey
VCBHRPSXVXMXEM-UHFFFAOYSA-N
Canonic Smiles
O=C(c1c(N)sc2c1CCCCC2)Nc1ccccc1Cl
Isomeric Smiles
c1(c(sc2c1CCCCC2)N)C(=O)Nc1c(Cl)cccc1
Calculated Properties
JChem
Acid pKa
10.5376005
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
5.4659443
LogD (pH = 7.4)
5.465649
Log P
5.4659495
Molar Refractivity
89.3837
Polarizability
32.94729
Polar Surface Area
55.12
Rotatable Bonds
2
Lipinski's Rule of Five
false
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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