Molecule

ID:114661

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₁Cl₂N₅
Molecular Mass
308.16594
Exact Mass
307.03915074
Charge
0
InChI
InChI=1S/C13H11Cl2N5/c1-7-5-8(14)3-4-10(7)17-11-9-6-16-20(2)12(9)19-13(15)18-11/h3-6H,1-2H3,(H,17,18,19)
InChIKey
WIQLJGBUKOZXKJ-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(c(c1)C)Nc1nc(Cl)nc2c1cnn2C
Isomeric Smiles
c12c(c(nc(n1)Cl)Nc1c(cc(cc1)Cl)C)cnn2C
Calculated Properties
JChem
Acid pKa
15.112931
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
3.9242709
LogD (pH = 7.4)
3.9243343
Log P
3.9243352
Molar Refractivity
92.0503
Polarizability
30.339405
Polar Surface Area
55.63
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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