Molecule

ID:62343

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₂ClN₃OS
Molecular Mass
339.88338
Exact Mass
339.11721102
Charge
0
InChI
InChI=1S/C16H21N3OS.ClH/c1-18-15(20)14-13(11-6-4-10(9-17)5-7-11)12-3-2-8-19-16(12)21-14;/h2-3,8,10-11H,4-7,9,17H2,1H3,(H,18,20);1H
InChIKey
YWHJHZDNLLHQJU-UHFFFAOYSA-N
Canonic Smiles
NCC1CCC(CC1)c1c(sc2c1cccn2)C(=O)NC.Cl
Isomeric Smiles
c1(sc2c(c1C1CCC(CC1)CN)cccn2)C(=O)NC.Cl
Calculated Properties
JChem
Acid pKa
14.736876
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.8821067
LogD (pH = 7.4)
-0.4711497
Log P
2.1422176
Molar Refractivity
85.2024
Polarizability
33.23037
Polar Surface Area
68.01
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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