Molecule

ID:115369

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₂ClN₃O
Molecular Mass
321.76038
Exact Mass
321.0668897
Charge
0
InChI
InChI=1S/C18H12ClN3O/c19-13-8-6-12(7-9-13)16-11-10-15-17(20-16)21-22(18(15)23)14-4-2-1-3-5-14/h1-11H,(H,20,21)
InChIKey
ZLEWFSDEZQLSHN-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)c1ccc2c(n1)[nH]n(c2=O)c1ccccc1
Isomeric Smiles
n1(c(=O)c2c([nH]1)nc(c1ccc(cc1)Cl)cc2)c1ccccc1
Calculated Properties
JChem
Acid pKa
8.345387
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
5.4961805
LogD (pH = 7.4)
5.452539
Log P
5.4983835
Molar Refractivity
91.1589
Polarizability
35.258347
Polar Surface Area
45.23
Rotatable Bonds
2
Lipinski's Rule of Five
false
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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