Molecule

ID:42420

General Information
Structure
MolImage
Molecular Formula
C₁₅H₂₁NO₄
Molecular Mass
279.33154
Exact Mass
279.14705816
Charge
0
InChI
InChI=1S/C15H21NO4/c1-10-6-5-7-11(8-10)12(9-13(17)18)16-14(19)20-15(2,3)4/h5-8,12H,9H2,1-4H3,(H,16,19)(H,17,18)
InChIKey
XICHKLMIOJEDAM-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CC(c1cccc(c1)C)NC(=O)OC(C)(C)C
Isomeric Smiles
C(=O)(NC(CC(=O)O)c1cc(ccc1)C)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
4.5674763
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.8998908
LogD (pH = 7.4)
0.12565383
Log P
2.879296
Molar Refractivity
74.8998
Polarizability
29.255825
Polar Surface Area
75.63
Rotatable Bonds
6
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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