Molecule

ID:85473

General Information
Structure
MolImage
Molecular Formula
C₁₃H₉N₅O
Molecular Mass
251.24346
Exact Mass
251.08070993
Charge
0
InChI
InChI=1S/C13H9N5O/c14-6-9-11(8-4-2-1-3-5-8)10(7-15)13(19)18(17)12(9)16/h1-5H,16-17H2
InChIKey
AMMQDORRHGZHBU-UHFFFAOYSA-N
Canonic Smiles
N#Cc1c(c2ccccc2)c(C#N)c(=O)n(c1N)N
Isomeric Smiles
n1(c(c(c(c(c1=O)C#N)c1ccccc1)C#N)N)N
Calculated Properties
JChem
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
0.2065869
LogD (pH = 7.4)
0.20661314
Log P
0.20661347
Molar Refractivity
79.8745
Polarizability
25.544237
Polar Surface Area
119.93
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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