Molecule

ID:113324

General Information
Structure
MolImage
Molecular Formula
C₈H₆N₂O₂
Molecular Mass
162.14544
Exact Mass
162.04292744
Charge
0
InChI
InChI=1S/C8H6N2O2/c11-7(6-2-1-5-12-6)8-9-3-4-10-8/h1-5H,(H,9,10)
InChIKey
PMLIOWRFOHPJMX-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ncc[nH]1)c1ccco1
Isomeric Smiles
C(=O)(c1ncc[nH]1)c1occc1
Calculated Properties
JChem
Acid pKa
9.609668
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.7386012
LogD (pH = 7.4)
0.7491781
Log P
0.75192034
Molar Refractivity
41.4564
Polarizability
15.709489
Polar Surface Area
58.89
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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