Molecule
ID:120556
General Information
Molecular Formula
C₁₃H₈ClN₃
Molecular Mass
241.67572
Exact Mass
241.04067495
Charge
0
InChI
InChI=1S/C13H8ClN3/c1-8-6-12(14)17-11-5-3-2-4-10(11)16-13(17)9(8)7-15/h2-6H,1H3
InChIKey
AKFXQYMORAUSBD-UHFFFAOYSA-N
Canonic Smiles
N#Cc1c(C)cc(n2c1nc1c2cccc1)Cl
Isomeric Smiles
c12n(c(cc(c1C#N)C)Cl)c1c(n2)cccc1
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.81959
LogD (pH = 7.4)
2.8524144
Log P
2.8528504
Molar Refractivity
67.4608
Polarizability
26.28657
Polar Surface Area
41.09
Rotatable Bonds
0
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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