Molecule

ID:118266

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₁N₅
Molecular Mass
237.25994
Exact Mass
237.10144538
Charge
0
InChI
InChI=1S/C13H11N5/c14-11-5-3-9(4-6-11)12-16-13(18-17-12)10-2-1-7-15-8-10/h1-8H,14H2,(H,16,17,18)
InChIKey
CGKIQMWBWXMWGV-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(cc1)c1n[nH]c(n1)c1cccnc1
Isomeric Smiles
n1c([nH]nc1c1ccc(N)cc1)c1cnccc1
Calculated Properties
JChem
Acid pKa
11.168635
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.0167863
LogD (pH = 7.4)
2.0295336
Log P
2.0297716
Molar Refractivity
91.9757
Polarizability
27.053127
Polar Surface Area
80.48
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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