Molecule

ID:80356

General Information
Structure
Molecular Formula
C₁₅H₁₂ClN₅OS
Molecular Mass
345.80668
Exact Mass
345.04510871
Charge
0
InChI
InChI=1S/C15H12ClN5OS/c16-10-3-5-11(6-4-10)18-15-20-19-13(14(22)21(15)17)8-7-12-2-1-9-23-12/h1-9H,17H2,(H,18,20)
InChIKey
IJOHTGNPNHYXAC-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)Nc1nnc(c(=O)n1N)/C=C/c1cccs1
Isomeric Smiles
n1(c(nnc(c1=O)/C=C/c1cccs1)Nc1ccc(cc1)Cl)N
Calculated Properties
JChem
Acid pKa
19.619251
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
3.5714748
LogD (pH = 7.4)
3.5717132
Log P
3.5717163
Molar Refractivity
93.6188
Polarizability
34.014477
Polar Surface Area
83.08
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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