Molecule

ID:76300

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇NO₆
Molecular Mass
283.27718
Exact Mass
283.10558727
Charge
0
InChI
InChI=1S/C11H15NO2.C2H2O4/c1-13-11-5-3-2-4-9(11)10-8-14-7-6-12-10;3-1(4)2(5)6/h2-5,10,12H,6-8H2,1H3;(H,3,4)(H,5,6)
InChIKey
CJGOGHVKXIBNPJ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(=O)O.COc1ccccc1C1COCCN1
Isomeric Smiles
O=C(C(=O)O)O.N1C(c2ccccc2OC)COCC1
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.54492897
LogD (pH = 7.4)
0.97574323
Log P
1.21519
Molar Refractivity
54.5139
Polarizability
21.695889
Polar Surface Area
30.49
Rotatable Bonds
3
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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