Molecule

ID:11343

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₇NO₅
Molecular Mass
279.28848
Exact Mass
279.11067265
Charge
0
InChI
InChI=1S/C14H17NO5/c1-14(2,7-13(17)18)6-12(16)15-9-3-4-10-11(5-9)20-8-19-10/h3-5H,6-8H2,1-2H3,(H,15,16)(H,17,18)
InChIKey
RYEXWDNLTAIVKC-UHFFFAOYSA-N
Canonic Smiles
O=C(CC(CC(=O)O)(C)C)Nc1ccc2c(c1)OCO2
Isomeric Smiles
C(=O)(Nc1cc2c(OCO2)cc1)CC(CC(=O)O)(C)C
Calculated Properties
JChem
Acid pKa
3.8699536
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
0.0560191
LogD (pH = 7.4)
-1.5381678
Log P
1.6906873
Molar Refractivity
71.2059
Polarizability
27.470324
Polar Surface Area
84.86
Rotatable Bonds
5
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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