Molecule

ID:120537

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₂N₄
Molecular Mass
224.26118
Exact Mass
224.1061964
Charge
0
InChI
InChI=1S/C13H12N4/c1-9-7-12-13(8-11(9)14)16-17(15-12)10-5-3-2-4-6-10/h2-8H,14H2,1H3
InChIKey
ITGZELOHCKIVPL-UHFFFAOYSA-N
Canonic Smiles
Nc1cc2nn(nc2cc1C)c1ccccc1
Isomeric Smiles
n1(nc2c(n1)cc(c(c2)N)C)c1ccccc1
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.687018
LogD (pH = 7.4)
2.687395
Log P
2.6874
Molar Refractivity
79.1154
Polarizability
26.987751
Polar Surface Area
56.73
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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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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