Molecule

ID:89724

General Information
Structure
MolImage
Molecular Formula
C₇H₆N₂
Molecular Mass
118.13594
Exact Mass
118.0530982
Charge
0
InChI
InChI=1S/C7H6N2/c1-3-7-6(2)8-4-5-9-7/h1,4-5H,2H3
InChIKey
DUMMLPHEHHODSV-UHFFFAOYSA-N
Canonic Smiles
C#Cc1nccnc1C
Isomeric Smiles
n1c(c(ncc1)C#C)C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
0.20594974
LogD (pH = 7.4)
0.20595665
Log P
0.20595674
Molar Refractivity
31.136
Polarizability
12.878936
Polar Surface Area
25.78
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
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References
Bioactivity
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