Molecule

ID:58906

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁NO₄
Molecular Mass
197.18794
Exact Mass
197.06880784
Charge
0
InChI
InChI=1S/C9H11NO4/c1-12-7-5-4-6(9(11)14-3)8(10-7)13-2/h4-5H,1-3H3
InChIKey
UFHAKDJNDMIPMV-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(c(n1)OC)C(=O)OC
Isomeric Smiles
c1(c(nc(cc1)OC)OC)C(=O)OC
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
1.6326213
LogD (pH = 7.4)
1.6326228
Log P
1.6326228
Molar Refractivity
49.4798
Polarizability
18.97301
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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