Molecule

ID:60880

General Information
Structure
Molecular Formula
C₉H₈ClN₅
Molecular Mass
221.64632
Exact Mass
221.04682296
Charge
0
InChI
InChI=1S/C9H8ClN5/c10-6-2-1-3-7(4-6)14-9-13-5-12-8(11)15-9/h1-5H,(H3,11,12,13,14,15)
InChIKey
VCOVYIZDTWXVSB-UHFFFAOYSA-N
Canonic Smiles
Clc1cccc(c1)Nc1ncnc(n1)N
Isomeric Smiles
n1c(ncnc1N)Nc1cc(Cl)ccc1
Calculated Properties
JChem
Acid pKa
12.382307
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
2.384615
LogD (pH = 7.4)
2.4277647
Log P
2.4283485
Molar Refractivity
60.405
Polarizability
21.428528
Polar Surface Area
76.72
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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