Molecule

ID:34754

General Information
Structure
MolImage
Molecular Formula
C₄H₆N₂
Molecular Mass
82.10384
Exact Mass
82.0530982
Charge
0
InChI
InChI=1S/C4H6N2/c1-4-2-3-5-6-4/h2-3H,1H3,(H,5,6)
InChIKey
XKVUYEYANWFIJX-UHFFFAOYSA-N
Canonic Smiles
Cc1ccn[nH]1
Isomeric Smiles
n1[nH]c(cc1)C
Calculated Properties
JChem
Acid pKa
15.312246
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
0.40716955
LogD (pH = 7.4)
0.4087794
Log P
0.40879998
Molar Refractivity
24.3369
Polarizability
8.895321
Polar Surface Area
28.68
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
References
Bioactivity
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