Molecule

ID:58540

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₅ClN₄OS
Molecular Mass
322.8131
Exact Mass
322.0655098
Charge
0
InChI
InChI=1S/C14H15ClN4OS/c15-10-4-1-5-11(7-10)17-12(20)14-19-18-13(21-14)9-3-2-6-16-8-9/h1,4-5,7,9,16H,2-3,6,8H2,(H,17,20)
InChIKey
OSXGCFKSXGETJR-UHFFFAOYSA-N
Canonic Smiles
Clc1cccc(c1)NC(=O)c1nnc(s1)C1CCCNC1
Isomeric Smiles
s1c(nnc1C(=O)Nc1cccc(c1)Cl)C1CNCCC1
Calculated Properties
JChem
Acid pKa
8.543625
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.84430414
LogD (pH = 7.4)
0.5920993
Log P
1.5435393
Molar Refractivity
85.923
Polarizability
31.728794
Polar Surface Area
66.91
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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