Molecule

ID:21509

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₂N₄
Molecular Mass
248.28258
Exact Mass
248.1061964
Charge
0
InChI
InChI=1S/C15H12N4/c16-15-17-13(11-7-3-1-4-8-11)14(18-19-15)12-9-5-2-6-10-12/h1-10H,(H2,16,17,19)
InChIKey
NZRHOWNFGASHMN-UHFFFAOYSA-N
Canonic Smiles
Nc1nnc(c(n1)c1ccccc1)c1ccccc1
Isomeric Smiles
c1(nnc(nc1c1ccccc1)N)c1ccccc1
Calculated Properties
JChem
Acid pKa
14.95052
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.98582
LogD (pH = 7.4)
2.985975
Log P
2.985977
Molar Refractivity
76.7604
Polarizability
30.832119
Polar Surface Area
64.69
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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