Molecule

ID:43370

General Information
Structure
Molecular Formula
C₈H₆N₂O
Molecular Mass
146.14604
Exact Mass
146.04801282
Charge
0
InChI
InChI=1S/C8H6N2O/c9-4-3-8(11)7-2-1-5-10-6-7/h1-2,5-6H,3H2
InChIKey
MDNYQXMCDAKSIW-UHFFFAOYSA-N
Canonic Smiles
N#CCC(=O)c1cccnc1
Isomeric Smiles
c1cncc(c1)C(=O)CC#N
Calculated Properties
JChem
Acid pKa
12.507124
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
0.25652775
LogD (pH = 7.4)
0.26330748
Log P
0.26339823
Molar Refractivity
39.6273
Polarizability
14.857977
Polar Surface Area
53.75
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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