Molecule

ID:73386

General Information
Structure
MolImage
Molecular Formula
C₁₀H₉NO₄
Molecular Mass
207.18276
Exact Mass
207.05315777
Charge
0
InChI
InChI=1S/C10H9NO4/c1-15-10(14)9(13)6-8(12)7-2-4-11-5-3-7/h2-5H,6H2,1H3
InChIKey
WOCFUTQLECHXPN-UHFFFAOYSA-N
Canonic Smiles
COC(=O)C(=O)CC(=O)c1ccncc1
Isomeric Smiles
O=C(C(=O)CC(=O)c1ccncc1)OC
Calculated Properties
JChem
Acid pKa
8.664462
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
0.8723706
LogD (pH = 7.4)
0.8508859
Log P
0.8738964
Molar Refractivity
50.7631
Polarizability
19.613132
Polar Surface Area
73.33
Rotatable Bonds
5
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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