Molecule

ID:115673

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₇NO₃
Molecular Mass
295.33248
Exact Mass
295.12084341
Charge
0
InChI
InChI=1S/C18H17NO3/c1-3-22-18(21)17-12(2)19(13-7-5-4-6-8-13)16-10-9-14(20)11-15(16)17/h4-11,20H,3H2,1-2H3
InChIKey
FXHQPYDEYABRMX-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1c(C)n(c2c1cc(O)cc2)c1ccccc1
Isomeric Smiles
c1(c(n(c2c1cc(cc2)O)c1ccccc1)C)C(=O)OCC
Calculated Properties
JChem
Acid pKa
9.486333
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.8765552
LogD (pH = 7.4)
3.8730638
Log P
3.8766
Molar Refractivity
96.0426
Polarizability
34.473648
Polar Surface Area
51.46
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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