Molecule

ID:118785

General Information
Structure
MolImage
Molecular Formula
C₁₂H₈N₂O₃
Molecular Mass
228.20352
Exact Mass
228.05349213
Charge
0
InChI
InChI=1S/C12H8N2O3/c1-7-13-11(17-14-7)9-6-8-4-2-3-5-10(8)16-12(9)15/h2-6H,1H3
InChIKey
DUQDEHGDAGAGDK-UHFFFAOYSA-N
Canonic Smiles
Cc1noc(n1)c1cc2ccccc2oc1=O
Isomeric Smiles
c1(c2nc(no2)C)c(=O)oc2c(c1)cccc2
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.162602
LogD (pH = 7.4)
2.162602
Log P
2.162602
Molar Refractivity
60.7184
Polarizability
22.280447
Polar Surface Area
65.22
Rotatable Bonds
1
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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