Molecule

ID:16448

General Information
Structure
MolImage
Molecular Formula
C₂₁H₁₇NO₃
Molecular Mass
331.36458
Exact Mass
331.12084341
Charge
0
InChI
InChI=1S/C21H17NO3/c23-14-16-10-12-18(13-11-16)25-15-21(24)22-20-9-5-4-8-19(20)17-6-2-1-3-7-17/h1-14H,15H2,(H,22,24)
InChIKey
JTBOXNJTXICJKY-UHFFFAOYSA-N
Canonic Smiles
O=Cc1ccc(cc1)OCC(=O)Nc1ccccc1c1ccccc1
Isomeric Smiles
c1(c(NC(=O)COc2ccc(cc2)C=O)cccc1)c1ccccc1
Calculated Properties
JChem
Acid pKa
12.290872
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
4.0875874
LogD (pH = 7.4)
4.087582
Log P
4.0875874
Molar Refractivity
98.6033
Polarizability
38.35179
Polar Surface Area
55.4
Rotatable Bonds
6
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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