Molecule

ID:83872

General Information
Structure
MolImage
Molecular Formula
C₂₂H₁₅N₅
Molecular Mass
349.388
Exact Mass
349.13274551
Charge
0
InChI
InChI=1S/C22H15N5/c23-27-26-22-20(17-12-6-2-7-13-17)19(16-10-4-1-5-11-16)21(24-25-22)18-14-8-3-9-15-18/h1-15H
InChIKey
CFDLRIACYKTAEY-UHFFFAOYSA-N
Canonic Smiles
[N-]=[N+]=Nc1nnc(c(c1c1ccccc1)c1ccccc1)c1ccccc1
Isomeric Smiles
n1c(c(c(c(n1)N=[N+]=[N-])c1ccccc1)c1ccccc1)c1ccccc1
Calculated Properties
JChem
Acid pKa
4.287507
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
6.0115805
LogD (pH = 7.4)
6.004212
Log P
6.118157
Molar Refractivity
109.4021
Polarizability
43.87753
Polar Surface Area
55.21
Rotatable Bonds
4
Lipinski's Rule of Five
false
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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