Molecule

ID:28463

General Information
Structure
Molecular Formula
C₁₃H₁₁N₃
Molecular Mass
209.24654
Exact Mass
209.09529737
Charge
0
InChI
InChI=1S/C13H11N3/c14-9-12-7-4-8-15-13(12)16-10-11-5-2-1-3-6-11/h1-8H,10H2,(H,15,16)
InChIKey
GSDQHSDPGWFMHN-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cccnc1NCc1ccccc1
Isomeric Smiles
c1(c(C#N)cccn1)NCc1ccccc1
Calculated Properties
JChem
Acid pKa
17.070026
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.4020944
LogD (pH = 7.4)
2.4033623
Log P
2.4033782
Molar Refractivity
64.7426
Polarizability
23.847252
Polar Surface Area
48.71
Rotatable Bonds
3
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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