Molecule

ID:11696

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₃N₃
Molecular Mass
223.27312
Exact Mass
223.11094743
Charge
0
InChI
InChI=1S/C14H13N3/c1-9-5-6-12-13(7-9)17-14(16-12)10-3-2-4-11(15)8-10/h2-8H,15H2,1H3,(H,16,17)
InChIKey
QMAYVPKZQSUHGI-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc2c(c1)nc([nH]2)c1cccc(c1)N
Isomeric Smiles
c1(nc2c([nH]1)ccc(c2)C)c1cc(N)ccc1
Calculated Properties
JChem
Acid pKa
11.757257
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.6494515
LogD (pH = 7.4)
2.9627
Log P
2.9687698
Molar Refractivity
79.8117
Polarizability
27.925476
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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