Molecule
ID:83175
General Information
Molecular Formula
C₁₃H₁₇NO₃
Molecular Mass
235.27898
Exact Mass
235.12084341
Charge
0
InChI
InChI=1S/C13H17NO3/c1-4-17-13(16)12-9(3)14(10-5-6-10)8(2)11(12)7-15/h7,10H,4-6H2,1-3H3
InChIKey
RVFNMIRKPZAHOV-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1c(C)n(c(c1C=O)C)C1CC1
Isomeric Smiles
n1(C2CC2)c(c(c(c1C)C=O)C(=O)OCC)C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.2142804
LogD (pH = 7.4)
2.2142804
Log P
2.2142804
Molar Refractivity
66.582
Polarizability
24.468191
Polar Surface Area
48.3
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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