Molecule

ID:124358

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₁N₅
Molecular Mass
237.25994
Exact Mass
237.10144538
Charge
0
InChI
InChI=1S/C13H11N5/c14-11-6-2-1-5-10(11)13-16-12(17-18-13)9-4-3-7-15-8-9/h1-8H,14H2,(H,16,17,18)
InChIKey
DPZTZDYPMHFYOB-UHFFFAOYSA-N
Canonic Smiles
Nc1ccccc1c1n[nH]c(n1)c1cccnc1
Isomeric Smiles
n1c(n[nH]c1c1cnccc1)c1c(N)cccc1
Calculated Properties
JChem
Acid pKa
11.02114
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.0174632
LogD (pH = 7.4)
2.0295131
Log P
2.0297716
Molar Refractivity
91.9757
Polarizability
27.057734
Polar Surface Area
80.48
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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