Molecule

ID:86331

General Information
Structure
Molecular Formula
C₁₆H₁₇NO₃
Molecular Mass
271.31108
Exact Mass
271.12084341
Charge
0
InChI
InChI=1S/C16H17NO3/c1-4-20-16(19)15-12(3)17(11(2)14(15)10-18)13-8-6-5-7-9-13/h5-10H,4H2,1-3H3
InChIKey
BGDYIZGTPVRWAM-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1c(C)n(c(c1C=O)C)c1ccccc1
Isomeric Smiles
n1(c2ccccc2)c(c(c(c1C)C=O)C(=O)OCC)C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.7564
LogD (pH = 7.4)
2.7564
Log P
2.7564
Molar Refractivity
89.4677
Polarizability
29.99953
Polar Surface Area
48.3
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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