Molecule

ID:53345

General Information
Structure
MolImage
Molecular Formula
C₁₁H₈N₂O₃
Molecular Mass
216.19282
Exact Mass
216.05349213
Charge
0
InChI
InChI=1S/C11H8N2O3/c1-3-6-13-9-8(5-4-7(2)12-9)10(14)16-11(13)15/h1,4-5H,6H2,2H3
InChIKey
ZBNVJFQOPMHBMY-UHFFFAOYSA-N
Canonic Smiles
C#CCn1c(=O)oc(=O)c2c1nc(C)cc2
Isomeric Smiles
c1c(nc2c(c1)c(=O)oc(=O)n2CC#C)C
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
1.0763904
LogD (pH = 7.4)
1.0764123
Log P
1.0764126
Molar Refractivity
55.2705
Polarizability
20.585701
Polar Surface Area
59.5
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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