Molecule
ID:65643
General Information
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)10-9(7)14-3/h4-5H,1-3H3
InChIKey
AZWAOPKGKXPHMT-UHFFFAOYSA-N
Canonic Smiles
COc1cc(C=O)c(nc1OC)OC
Isomeric Smiles
c1(c(nc(c(c1)OC)OC)OC)C=O
Calculated Properties
JChem
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
1.1839749
LogD (pH = 7.4)
1.183977
Log P
1.183977
Molar Refractivity
50.5017
Polarizability
18.967867
Polar Surface Area
57.65
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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