Molecule

ID:67348

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁NO₄
Molecular Mass
197.18794
Exact Mass
197.06880784
Charge
0
InChI
InChI=1S/C9H11NO4/c1-13-5-3-6(10)8(9(11)12)7(4-5)14-2/h3-4H,10H2,1-2H3,(H,11,12)
InChIKey
HZBQKANLOSWJLU-UHFFFAOYSA-N
Canonic Smiles
COc1cc(OC)cc(c1C(=O)O)N
Isomeric Smiles
C(=O)(c1c(cc(cc1OC)OC)N)O
Calculated Properties
JChem
Acid pKa
4.7096424
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
0.24621075
LogD (pH = 7.4)
-1.5268886
Log P
1.1365602
Molar Refractivity
50.941
Polarizability
18.910803
Polar Surface Area
81.78
Rotatable Bonds
3
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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