Molecule

ID:68369

General Information
Structure
MolImage
Molecular Formula
C₈H₆N₂O₂
Molecular Mass
162.14544
Exact Mass
162.04292744
Charge
0
InChI
InChI=1S/C8H6N2O2/c1-12-8(11)6-2-3-10-7(4-6)5-9/h2-4H,1H3
InChIKey
ORVHMLCJEKDDAX-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1ccnc(c1)C#N
Isomeric Smiles
C(=O)(c1ccnc(c1)C#N)OC
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.0009965
LogD (pH = 7.4)
1.0009968
Log P
1.0009968
Molar Refractivity
41.276
Polarizability
15.7264185
Polar Surface Area
62.98
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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