Molecule

ID:116354

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₈ClN₃OS
Molecular Mass
311.83022
Exact Mass
311.08591089
Charge
0
InChI
InChI=1S/C14H18ClN3OS/c1-10-11(15)2-3-12-13(10)17-14(20-12)16-4-5-18-6-8-19-9-7-18/h2-3H,4-9H2,1H3,(H,16,17)
InChIKey
RGXHTDKDMRWGRB-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc2c(c1C)nc(s2)NCCN1CCOCC1
Isomeric Smiles
n1c2c(c(ccc2sc1NCCN1CCOCC1)Cl)C
Calculated Properties
JChem
Acid pKa
15.608167
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.2350428
LogD (pH = 7.4)
3.1465454
Log P
3.18811
Molar Refractivity
83.7354
Polarizability
32.920654
Polar Surface Area
37.39
Rotatable Bonds
4
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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