Molecule

ID:83222

General Information
Structure
MolImage
Molecular Formula
C₁₄H₉ClN₄O₂
Molecular Mass
300.69986
Exact Mass
300.04140323
Charge
0
InChI
InChI=1S/C14H9ClN4O2/c15-10-6-7-11-12(8-10)19(21)18-14(16-11)17-13(20)9-4-2-1-3-5-9/h1-8H,(H,16,17,18,20)
InChIKey
LNQULVMMWBHQKP-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc2c(c1)[n+]([O-])nc(n2)NC(=O)c1ccccc1
Isomeric Smiles
[n+]1(nc(nc2c1cc(cc2)Cl)NC(=O)c1ccccc1)[O-]
Calculated Properties
JChem
Acid pKa
7.928573
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.827285
LogD (pH = 7.4)
2.7225444
Log P
2.8288202
Molar Refractivity
90.6139
Polarizability
30.155838
Polar Surface Area
80.34
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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