Molecule

ID:62201

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₁ClN₂OS
Molecular Mass
324.86874
Exact Mass
324.10631198
Charge
0
InChI
InChI=1S/C16H20N2OS.ClH/c1-10(2)18-16(19)15-14(11-7-8-17-9-11)12-5-3-4-6-13(12)20-15;/h3-6,10-11,17H,7-9H2,1-2H3,(H,18,19);1H
InChIKey
VFRXVBHNIZXFLT-UHFFFAOYSA-N
Canonic Smiles
CC(NC(=O)c1sc2c(c1C1CNCC1)cccc2)C.Cl
Isomeric Smiles
c1(sc2c(c1C1CNCC1)cccc2)C(=O)NC(C)C.Cl
Calculated Properties
JChem
Acid pKa
14.999321
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-0.666236
LogD (pH = 7.4)
-0.28290728
Log P
2.5678594
Molar Refractivity
83.0677
Polarizability
32.95567
Polar Surface Area
41.13
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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