Molecule

ID:15063

General Information
Structure
Molecular Formula
C₇H₆N₂
Molecular Mass
118.13594
Exact Mass
118.0530982
Charge
0
InChI
InChI=1S/C7H6N2/c8-5-6-1-3-7(9)4-2-6/h1-4H,9H2
InChIKey
YBAZINRZQSAIAY-UHFFFAOYSA-N
Canonic Smiles
N#Cc1ccc(cc1)N
Isomeric Smiles
c1c(ccc(c1)C#N)N
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.0003577
LogD (pH = 7.4)
1.0004153
Log P
1.000416
Molar Refractivity
36.48
Polarizability
13.29985
Polar Surface Area
49.81
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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