Molecule

ID:56177

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₇NO₄
Molecular Mass
299.32118
Exact Mass
299.11575803
Charge
0
InChI
InChI=1S/C17H17NO4/c19-13(20)8-18-16(21)14-10-6-11(9-4-2-1-3-5-9)12(7-10)15(14)17(18)22/h1-5,10-12,14-15H,6-8H2,(H,19,20)
InChIKey
YOQALDVKHNGWCA-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CN1C(=O)C2C(C1=O)C1CC2C(C1)c1ccccc1
Isomeric Smiles
c1c(cccc1)C1CC2C3C(C1C2)C(=O)N(C3=O)CC(=O)O
Calculated Properties
JChem
Acid pKa
3.6839628
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.5081608
LogD (pH = 7.4)
-2.005725
Log P
1.3061385
Molar Refractivity
77.1491
Polarizability
30.234663
Polar Surface Area
74.68
Rotatable Bonds
3
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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