Molecule

ID:16636

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₃N₃
Molecular Mass
223.27312
Exact Mass
223.11094743
Charge
0
InChI
InChI=1S/C14H13N3/c15-11-6-7-12-13(9-11)17-14(16-12)8-10-4-2-1-3-5-10/h1-7,9H,8,15H2,(H,16,17)
InChIKey
MQTBODNTRQAUSK-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc2c(c1)nc([nH]2)Cc1ccccc1
Isomeric Smiles
c12c(nc([nH]1)Cc1ccccc1)cc(cc2)N
Calculated Properties
JChem
Acid pKa
13.195348
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.08387
LogD (pH = 7.4)
2.1122732
Log P
2.3879826
Molar Refractivity
68.8315
Polarizability
27.204466
Polar Surface Area
54.7
Rotatable Bonds
2
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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