Molecule

ID:65642

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁NO₄
Molecular Mass
197.18794
Exact Mass
197.06880784
Charge
0
InChI
InChI=1S/C9H11NO4/c1-12-7-4-6(5-11)8(13-2)9(10-7)14-3/h4-5H,1-3H3
InChIKey
QFGPUXBJJHMZCX-UHFFFAOYSA-N
Canonic Smiles
COc1cc(C=O)c(c(n1)OC)OC
Isomeric Smiles
c1c(nc(c(c1C=O)OC)OC)OC
Calculated Properties
JChem
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
1.1839762
LogD (pH = 7.4)
1.183977
Log P
1.183977
Molar Refractivity
50.5017
Polarizability
18.96828
Polar Surface Area
57.65
Rotatable Bonds
4
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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