Molecule

ID:35994

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₅NO₃
Molecular Mass
281.3059
Exact Mass
281.10519335
Charge
0
InChI
InChI=1S/C17H15NO3/c1-20-17(19)16-9-13-7-8-14(10-15(13)18-16)21-11-12-5-3-2-4-6-12/h2-10,18H,11H2,1H3
InChIKey
GSULHLQFRMLEEO-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cc2c([nH]1)cc(cc2)OCc1ccccc1
Isomeric Smiles
c1c(cc2[nH]c(cc2c1)C(=O)OC)OCc1ccccc1
Calculated Properties
JChem
Acid pKa
11.1870985
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.5622869
LogD (pH = 7.4)
3.5622256
Log P
3.5622878
Molar Refractivity
80.1231
Polarizability
32.082188
Polar Surface Area
51.32
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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