Molecule

ID:43416

General Information
Structure
MolImage
Molecular Formula
C₉H₆ClN₅
Molecular Mass
219.63044
Exact Mass
219.0311729
Charge
0
InChI
InChI=1S/C9H6ClN5/c10-7-2-1-3-8(14-7)15-9(12)6(4-11)5-13-15/h1-3,5H,12H2
InChIKey
FCFBWMXJGNPCBQ-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cnn(c1N)c1cccc(n1)Cl
Isomeric Smiles
c1cc(nc(c1)n1c(c(cn1)C#N)N)Cl
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.3764371
LogD (pH = 7.4)
1.3765314
Log P
1.3765326
Molar Refractivity
58.1177
Polarizability
20.799726
Polar Surface Area
80.52
Rotatable Bonds
1
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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