Molecule

ID:43692

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃NO₃
Molecular Mass
219.23652
Exact Mass
219.08954328
Charge
0
InChI
InChI=1S/C12H13NO3/c1-3-4-11-13-9-7-8(12(14)15-2)5-6-10(9)16-11/h5-7H,3-4H2,1-2H3
InChIKey
GKFXUIGLVKIJGX-UHFFFAOYSA-N
Canonic Smiles
CCCc1oc2c(n1)cc(cc2)C(=O)OC
Isomeric Smiles
n1c2c(oc1CCC)ccc(C(=O)OC)c2
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.591511
LogD (pH = 7.4)
2.5915115
Log P
2.5915117
Molar Refractivity
58.417
Polarizability
23.692934
Polar Surface Area
52.33
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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