Molecule
ID:113545
General Information
Molecular Formula
C₁₀H₈ClN₃
Molecular Mass
205.64362
Exact Mass
205.04067495
Charge
0
InChI
InChI=1S/C10H8ClN3/c11-9-6-7-10(14-13-9)12-8-4-2-1-3-5-8/h1-7H,(H,12,14)
InChIKey
ULZCESXDSWFKGL-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(nn1)Nc1ccccc1
Isomeric Smiles
n1nc(Cl)ccc1Nc1ccccc1
Calculated Properties
JChem
Acid pKa
15.244398
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.6343925
LogD (pH = 7.4)
2.6344085
Log P
2.6344087
Molar Refractivity
58.4302
Polarizability
21.2143
Polar Surface Area
37.81
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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