Molecule

ID:51359

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃NO₄
Molecular Mass
235.23592
Exact Mass
235.0844579
Charge
0
InChI
InChI=1S/C12H13NO4/c1-4-10-13-8-5-7(12(14)16-3)6-9(15-2)11(8)17-10/h5-6H,4H2,1-3H3
InChIKey
MVLOQZFMMCQTLJ-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cc(OC)c2c(c1)nc(o2)CC
Isomeric Smiles
n1c2c(oc1CC)c(cc(C(=O)OC)c2)OC
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.9892691
LogD (pH = 7.4)
1.9892716
Log P
1.9892716
Molar Refractivity
60.2792
Polarizability
24.388233
Polar Surface Area
61.56
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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