Molecule

ID:13671

General Information
Structure
MolImage
Molecular Formula
C₇H₆N₂
Molecular Mass
118.13594
Exact Mass
118.0530982
Charge
0
InChI
InChI=1S/C7H6N2/c1-6-2-3-9-5-7(6)4-8/h2-3,5H,1H3
InChIKey
XLAPHZHNODDMDD-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cnccc1C
Isomeric Smiles
c1c(c(ccn1)C)C#N
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.1248101
LogD (pH = 7.4)
1.1250874
Log P
1.125091
Molar Refractivity
34.6639
Polarizability
13.0237055
Polar Surface Area
36.68
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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