Molecule

ID:15533

General Information
Structure
Molecular Formula
C₁₂H₉N₃
Molecular Mass
195.21996
Exact Mass
195.0796473
Charge
0
InChI
InChI=1S/C12H9N3/c1-2-4-11-9(3-1)5-6-12(15-11)10-7-13-14-8-10/h1-8H,(H,13,14)
InChIKey
AEABRQVZLJNLMP-UHFFFAOYSA-N
Canonic Smiles
n1[nH]cc(c1)c1ccc2c(n1)cccc2
Isomeric Smiles
n1c(ccc2ccccc12)c1cn[nH]c1
Calculated Properties
JChem
Acid pKa
13.5636
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.4666426
LogD (pH = 7.4)
2.4681406
Log P
2.4681602
Molar Refractivity
58.4309
Polarizability
24.855001
Polar Surface Area
41.57
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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