Molecule

ID:40315

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₃N₃
Molecular Mass
247.29452
Exact Mass
247.11094743
Charge
0
InChI
InChI=1S/C16H13N3/c17-16-18-11-10-15(19-16)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-11H,(H2,17,18,19)
InChIKey
OSVOLQJCSTWERU-UHFFFAOYSA-N
Canonic Smiles
Nc1nccc(n1)c1ccc(cc1)c1ccccc1
Isomeric Smiles
n1c(nccc1c1ccc(cc1)c1ccccc1)N
Calculated Properties
JChem
Acid pKa
16.53999
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.5622008
LogD (pH = 7.4)
3.579669
Log P
3.5798967
Molar Refractivity
77.2691
Polarizability
31.76973
Polar Surface Area
51.8
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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