Molecule

ID:90241

General Information
Structure
MolImage
Molecular Formula
C₈H₅N₅
Molecular Mass
171.1588
Exact Mass
171.05449519
Charge
0
InChI
InChI=1S/C8H5N5/c9-5-7-8(12-2-1-11-7)13-4-3-10-6-13/h1-4,6H
InChIKey
ONFDCJDKRKXFIJ-UHFFFAOYSA-N
Canonic Smiles
N#Cc1nccnc1n1cncc1
Isomeric Smiles
n1(c2nccnc2C#N)cncc1
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
-1.029191
LogD (pH = 7.4)
-0.47676915
Log P
-0.4502
Molar Refractivity
55.3557
Polarizability
16.825874
Polar Surface Area
67.39
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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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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