Molecule

ID:44254

General Information
Structure
MolImage
Molecular Formula
C₈H₈ClN₅
Molecular Mass
209.63562
Exact Mass
209.04682296
Charge
0
InChI
InChI=1S/C8H8ClN5/c9-5-1-3-6(4-2-5)11-8-12-7(10)13-14-8/h1-4H,(H4,10,11,12,13,14)
InChIKey
UPTMGVAONDEFRT-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)Nc1n[nH]c(n1)N
Isomeric Smiles
n1c(n[nH]c1N)Nc1ccc(Cl)cc1
Calculated Properties
JChem
Acid pKa
11.356763
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
2.1633093
LogD (pH = 7.4)
2.1688719
Log P
2.1689906
Molar Refractivity
56.3302
Polarizability
20.023811
Polar Surface Area
79.62
Rotatable Bonds
2
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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