Molecule

ID:116028

General Information
Structure
MolImage
Molecular Formula
C₁₂H₈N₂O₃
Molecular Mass
228.20352
Exact Mass
228.05349213
Charge
0
InChI
InChI=1S/C12H8N2O3/c1-7-13-12(17-14-7)11-6-9(15)8-4-2-3-5-10(8)16-11/h2-6H,1H3
InChIKey
WHXALEIGWUHVSU-UHFFFAOYSA-N
Canonic Smiles
Cc1noc(n1)c1cc(=O)c2c(o1)cccc2
Isomeric Smiles
c1(nc(no1)C)c1cc(=O)c2c(o1)cccc2
Calculated Properties
JChem
Acid pKa
11.764869
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
1.3716688
LogD (pH = 7.4)
1.3716662
Log P
1.3716689
Molar Refractivity
61.6889
Polarizability
22.194752
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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