Molecule

ID:117006

General Information
Structure
MolImage
Molecular Formula
C₈H₈ClN₅
Molecular Mass
209.63562
Exact Mass
209.04682296
Charge
0
InChI
InChI=1S/C8H8ClN5/c9-6-2-1-3-7(4-6)14-8(5-10)11-12-13-14/h1-4H,5,10H2
InChIKey
HZCBPDZPEPRVPO-UHFFFAOYSA-N
Canonic Smiles
NCc1nnnn1c1cccc(c1)Cl
Isomeric Smiles
n1(c(nnn1)CN)c1cc(Cl)ccc1
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.332672
LogD (pH = 7.4)
0.3356354
Log P
0.8136497
Molar Refractivity
55.5981
Polarizability
20.909327
Polar Surface Area
69.62
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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