Molecule

ID:39998

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₂ClN₃O
Molecular Mass
321.76038
Exact Mass
321.0668897
Charge
0
InChI
InChI=1S/C18H12ClN3O/c1-23-14-9-5-8-13(10-14)16-15(11-20)17(19)22-18(21-16)12-6-3-2-4-7-12/h2-10H,1H3
InChIKey
XVTLNMCLBVMBDX-UHFFFAOYSA-N
Canonic Smiles
N#Cc1c(Cl)nc(nc1c1cccc(c1)OC)c1ccccc1
Isomeric Smiles
c1(c(nc(nc1Cl)c1ccccc1)c1cc(OC)ccc1)C#N
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
4.957247
LogD (pH = 7.4)
4.957247
Log P
4.957247
Molar Refractivity
100.9485
Polarizability
36.093388
Polar Surface Area
58.8
Rotatable Bonds
3
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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