Molecule

ID:44985

General Information
Structure
MolImage
Molecular Formula
C₈H₆N₄
Molecular Mass
158.16004
Exact Mass
158.05924621
Charge
0
InChI
InChI=1S/C8H6N4/c1-12-5-11-7-2-6(3-9)4-10-8(7)12/h2,4-5H,1H3
InChIKey
SRIALOFVTNQJFU-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cnc2c(c1)ncn2C
Isomeric Smiles
c1(cnc2c(c1)ncn2C)C#N
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
0.48864916
LogD (pH = 7.4)
0.48906064
Log P
0.4890659
Molar Refractivity
43.3825
Polarizability
16.685509
Polar Surface Area
54.5
Rotatable Bonds
0
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
References
Bioactivity
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