Molecule

ID:17396

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₃N₃
Molecular Mass
223.27312
Exact Mass
223.11094743
Charge
0
InChI
InChI=1S/C14H13N3/c1-9-8-10(6-7-11(9)15)14-16-12-4-2-3-5-13(12)17-14/h2-8H,15H2,1H3,(H,16,17)
InChIKey
KQNKTCAHTQUVBT-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(cc1C)c1nc2c([nH]1)cccc2
Isomeric Smiles
c1(c2cc(c(cc2)N)C)[nH]c2c(n1)cccc2
Calculated Properties
JChem
Acid pKa
11.644408
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.7647028
LogD (pH = 7.4)
2.965444
Log P
2.9687698
Molar Refractivity
79.8117
Polarizability
27.92257
Polar Surface Area
54.7
Rotatable Bonds
1
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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