Molecule

ID:102809

General Information
Structure
MolImage
Molecular Formula
C₁₉H₁₅ClN₄
Molecular Mass
334.8022
Exact Mass
334.09852418
Charge
0
InChI
InChI=1S/C19H15N4.ClH/c1-4-10-16(11-5-1)19-20-22(17-12-6-2-7-13-17)23(21-19)18-14-8-3-9-15-18;/h1-15H;1H/q+1;/p-1
InChIKey
PKDBCJSWQUOKDO-UHFFFAOYSA-M
Canonic Smiles
c1ccc(cc1)c1nn([n+](n1)c1ccccc1)c1ccccc1.[Cl-]
Isomeric Smiles
[Cl-].c1ccc(cc1)n1nc(n[n+]1c1ccccc1)c1ccccc1
Calculated Properties
JChem
LogD (pH = 7.4)
2.69
LogD (pH = 5.5)
2.69
Log P
2.69
Rotatable Bonds
3
H Donor
0
H Acceptors
2
Lipinski's Rule of Five
true
Acid pKa
-2.81
Polar Surface Area
34.59
Polarizability
33.11
Molar Refractivity
124.30
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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