Molecule

ID:73535

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₉NO₃
Molecular Mass
237.29486
Exact Mass
237.13649347
Charge
0
InChI
InChI=1S/C13H19NO3/c1-9(15)10-7-5-6-8-11(10)14-12(16)17-13(2,3)4/h5-9,15H,1-4H3,(H,14,16)
InChIKey
KLGSSARUNBYCEJ-UHFFFAOYSA-N
Canonic Smiles
O=C(OC(C)(C)C)Nc1ccccc1C(O)C
Isomeric Smiles
OC(c1c(cccc1)NC(=O)OC(C)(C)C)C
Calculated Properties
JChem
Acid pKa
12.736919
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.5334322
LogD (pH = 7.4)
2.5334303
Log P
2.5334322
Molar Refractivity
67.5849
Polarizability
25.721748
Polar Surface Area
58.56
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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