Molecule

ID:53323

General Information
Structure
MolImage
Molecular Formula
C₁₀H₈N₂O₃
Molecular Mass
204.18212
Exact Mass
204.05349213
Charge
0
InChI
InChI=1S/C10H8N2O3/c1-2-6-12-8-7(4-3-5-11-8)9(13)15-10(12)14/h2-5H,1,6H2
InChIKey
XNSVQPAEYHFRMN-UHFFFAOYSA-N
Canonic Smiles
C=CCn1c(=O)oc(=O)c2c1nccc2
Isomeric Smiles
c1cnc2c(c1)c(=O)oc(=O)n2CC=C
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
1.448205
LogD (pH = 7.4)
1.4482092
Log P
1.4482092
Molar Refractivity
52.2615
Polarizability
19.662262
Polar Surface Area
59.5
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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