Molecule

ID:12669

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₇NO₄
Molecular Mass
299.32118
Exact Mass
299.11575803
Charge
0
InChI
InChI=1S/C17H17NO4/c1-12-3-6-14(7-4-12)18-17(20)11-22-15-8-5-13(10-19)9-16(15)21-2/h3-10H,11H2,1-2H3,(H,18,20)
InChIKey
GCPDRBYCSQDYGM-UHFFFAOYSA-N
Canonic Smiles
COc1cc(C=O)ccc1OCC(=O)Nc1ccc(cc1)C
Isomeric Smiles
c1c(ccc(c1)NC(=O)COc1c(cc(cc1)C=O)OC)C
Calculated Properties
JChem
Acid pKa
12.664031
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.7961123
LogD (pH = 7.4)
2.79611
Log P
2.7961123
Molar Refractivity
84.9715
Polarizability
31.660767
Polar Surface Area
64.63
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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