Molecule

ID:76674

General Information
Structure
MolImage
Molecular Formula
C₈H₆N₂O₂
Molecular Mass
162.14544
Exact Mass
162.04292744
Charge
0
InChI
InChI=1S/C8H6N2O2/c9-3-5-1-7-8(2-6(5)10)12-4-11-7/h1-2H,4,10H2
InChIKey
WHSLUSAPNOCFII-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cc2OCOc2cc1N
Isomeric Smiles
N#Cc1c(cc2c(c1)OCO2)N
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.6233284
LogD (pH = 7.4)
0.6236455
Log P
0.62364954
Molar Refractivity
42.2469
Polarizability
15.796726
Polar Surface Area
68.27
Rotatable Bonds
0
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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