Molecule

ID:59076

General Information
Structure
MolImage
Molecular Formula
C₁₀H₈ClN₃
Molecular Mass
205.64362
Exact Mass
205.04067495
Charge
0
InChI
InChI=1S/C10H8ClN3/c11-10-12-7-6-9(14-10)13-8-4-2-1-3-5-8/h1-7H,(H,12,13,14)
InChIKey
YUNXWKOIMBXKRF-UHFFFAOYSA-N
Canonic Smiles
Clc1nccc(n1)Nc1ccccc1
Isomeric Smiles
c1cnc(nc1Nc1ccccc1)Cl
Calculated Properties
JChem
Acid pKa
15.89136
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.9925756
LogD (pH = 7.4)
2.992668
Log P
2.992669
Molar Refractivity
57.0206
Polarizability
21.265371
Polar Surface Area
37.81
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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