Molecule

ID:65886

General Information
Structure
MolImage
Molecular Formula
C₈H₈ClN₃
Molecular Mass
181.62222
Exact Mass
181.04067495
Charge
0
InChI
InChI=1S/C8H8ClN3/c1-2-5-3-10-8-6(5)7(9)11-4-12-8/h3-4H,2H2,1H3,(H,10,11,12)
InChIKey
HXTUOLGGMWNTJZ-UHFFFAOYSA-N
Canonic Smiles
CCc1c[nH]c2c1c(Cl)ncn2
Isomeric Smiles
n1cnc2c(c1Cl)c(c[nH]2)CC
Calculated Properties
JChem
Acid pKa
14.238009
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.2817132
LogD (pH = 7.4)
2.29796
Log P
2.2981715
Molar Refractivity
49.2697
Polarizability
18.638971
Polar Surface Area
41.57
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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