Molecule

ID:110523

General Information
Structure
MolImage
Molecular Formula
C₃₀H₂₅ClN₆
Molecular Mass
505.0127
Exact Mass
504.18292251
Charge
0
InChI
InChI=1S/C30H24N6.ClH/c31-23-16-27-29(17-24(23)32)36(22-14-8-3-9-15-22)30-19-26(34-21-12-6-2-7-13-21)25(18-28(30)35-27)33-20-10-4-1-5-11-20;/h1-19H,(H5,31,32,33,34,35);1H
InChIKey
ZMWAXVAETNTVAT-UHFFFAOYSA-N
Canonic Smiles
Nc1cc2c(cc1N)nc1c([n+]2c2ccccc2)cc(c(c1)Nc1ccccc1)Nc1ccccc1.[Cl-]
Isomeric Smiles
[Cl-].Nc1cc2c(cc1N)[n+](c1ccccc1)c1cc(Nc3ccccc3)c(Nc3ccccc3)cc1n2
Calculated Properties
JChem
Acid pKa
15.917703
H Acceptors
5
H Donor
4
LogD (pH = 5.5)
2.1215692
LogD (pH = 7.4)
2.651523
Log P
2.665687
Molar Refractivity
156.2811
Polarizability
57.981094
Polar Surface Area
92.87
Rotatable Bonds
5
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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