Molecule

ID:40175

General Information
Structure
MolImage
Molecular Formula
C₁₅H₂₁NO₄
Molecular Mass
279.33154
Exact Mass
279.14705816
Charge
0
InChI
InChI=1S/C15H21NO4/c1-14(2,3)20-13(17)16-12-7-5-6-11(10-12)15(4)18-8-9-19-15/h5-7,10H,8-9H2,1-4H3,(H,16,17)
InChIKey
YRAYVUSTMBNSOH-UHFFFAOYSA-N
Canonic Smiles
O=C(OC(C)(C)C)Nc1cccc(c1)C1(C)OCCO1
Isomeric Smiles
C1(c2cc(NC(=O)OC(C)(C)C)ccc2)(OCCO1)C
Calculated Properties
JChem
Acid pKa
12.951071
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
3.115424
LogD (pH = 7.4)
3.115423
Log P
3.1154242
Molar Refractivity
76.7512
Polarizability
29.451313
Polar Surface Area
56.79
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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