Molecule

ID:40800

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₁N₃
Molecular Mass
233.26794
Exact Mass
233.09529737
Charge
0
InChI
InChI=1S/C15H11N3/c16-8-13-14(9-18-15(13)17)12-6-5-10-3-1-2-4-11(10)7-12/h1-7,9,18H,17H2
InChIKey
FUUAUIDSXJHFQP-UHFFFAOYSA-N
Canonic Smiles
N#Cc1c(N)[nH]cc1c1ccc2c(c1)cccc2
Isomeric Smiles
c1(c(c[nH]c1N)c1cc2c(cc1)cccc2)C#N
Calculated Properties
JChem
Acid pKa
15.567889
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.8062716
LogD (pH = 7.4)
2.806293
Log P
2.8062932
Molar Refractivity
72.0785
Polarizability
29.63049
Polar Surface Area
65.6
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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