Molecule

ID:68358

General Information
Structure
MolImage
Molecular Formula
C₆H₆N₂O₂
Molecular Mass
138.12404
Exact Mass
138.04292744
Charge
0
InChI
InChI=1S/C6H6N2O2/c1-10-6-7-3-2-5(4-9)8-6/h2-4H,1H3
InChIKey
TWESBRAYQPCROD-UHFFFAOYSA-N
Canonic Smiles
COc1nccc(n1)C=O
Isomeric Smiles
c1(nc(ccn1)C=O)OC
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
0.9578951
LogD (pH = 7.4)
0.95789564
Log P
0.95789564
Molar Refractivity
35.3303
Polarizability
13.026359
Polar Surface Area
52.08
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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