Molecule
ID:120550
General Information
Molecular Formula
C₂₀H₁₄ClN₃
Molecular Mass
331.79826
Exact Mass
331.08762514
Charge
0
InChI
InChI=1S/C20H14ClN3/c1-13-15(11-14-7-3-2-4-8-14)19(21)24-18-10-6-5-9-17(18)23-20(24)16(13)12-22/h2-10H,11H2,1H3
InChIKey
ODTDABKCLACUAE-UHFFFAOYSA-N
Canonic Smiles
N#Cc1c(C)c(Cc2ccccc2)c(n2c1nc1c2cccc1)Cl
Isomeric Smiles
n12c(c(c(c(c1Cl)Cc1ccccc1)C)C#N)nc1c2cccc1
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
4.8897123
LogD (pH = 7.4)
4.9439044
Log P
4.9446445
Molar Refractivity
97.198
Polarizability
37.671474
Polar Surface Area
41.09
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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