Molecule

ID:113639

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₂ClN₃O
Molecular Mass
321.76038
Exact Mass
321.0668897
Charge
0
InChI
InChI=1S/C18H12ClN3O/c19-13-7-4-8-14(9-13)22-10-15(12-5-2-1-3-6-12)16-17(22)20-11-21-18(16)23/h1-11H,(H,20,21,23)
InChIKey
CHXYMVHDBQODDL-UHFFFAOYSA-N
Canonic Smiles
Clc1cccc(c1)n1cc(c2c1ncnc2O)c1ccccc1
Isomeric Smiles
c12n(cc(c1c(ncn2)O)c1ccccc1)c1cc(Cl)ccc1
Calculated Properties
JChem
Acid pKa
12.554891
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
4.569515
LogD (pH = 7.4)
4.569695
Log P
4.5697
Molar Refractivity
100.9904
Polarizability
36.82059
Polar Surface Area
50.94
Rotatable Bonds
2
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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