Molecule

ID:16088

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁NO₃
Molecular Mass
217.22064
Exact Mass
217.07389322
Charge
0
InChI
InChI=1S/C12H11NO3/c1-15-10-4-3-8-5-9(7-14)12(16-2)13-11(8)6-10/h3-7H,1-2H3
InChIKey
PQECIFGEZCZGSO-UHFFFAOYSA-N
Canonic Smiles
COc1ccc2c(c1)nc(c(c2)C=O)OC
Isomeric Smiles
n1c(c(cc2c1cc(cc2)OC)C=O)OC
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
2.1224422
LogD (pH = 7.4)
2.1225169
Log P
2.1225178
Molar Refractivity
59.8032
Polarizability
23.873474
Polar Surface Area
48.42
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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