Molecule

ID:61029

General Information
Structure
MolImage
Molecular Formula
C₁₃H₉N₅
Molecular Mass
235.24406
Exact Mass
235.08579531
Charge
0
InChI
InChI=1S/C13H9N5/c1-9-12(7-14)16-17-13-11(8-15-18(9)13)10-5-3-2-4-6-10/h2-6,8H,1H3
InChIKey
MQDNTTOKZQVQLF-UHFFFAOYSA-N
Canonic Smiles
N#Cc1nnc2n(c1C)ncc2c1ccccc1
Isomeric Smiles
c12n(ncc1c1ccccc1)c(c(nn2)C#N)C
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
1.7619311
LogD (pH = 7.4)
1.7619358
Log P
1.7619358
Molar Refractivity
79.2724
Polarizability
26.072489
Polar Surface Area
66.87
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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