Molecule

ID:56193

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₅NO₆
Molecular Mass
317.2934
Exact Mass
317.08993721
Charge
0
InChI
InChI=1S/C16H15NO6/c18-13-11-6-3-9(16(22)23)7-12(11)14(19)17(13)10-4-1-8(2-5-10)15(20)21/h3,6-8,10H,1-2,4-5H2,(H,20,21)(H,22,23)
InChIKey
VETXSEAXMHXZAD-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CCC(CC1)N1C(=O)c2c(C1=O)cc(cc2)C(=O)O
Isomeric Smiles
c1c(cc2c(C(=O)N(C2=O)C2CCC(CC2)C(=O)O)c1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.1847425
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
-2.4065785
LogD (pH = 7.4)
-5.158683
Log P
1.5966971
Molar Refractivity
78.7218
Polarizability
29.315937
Polar Surface Area
111.98
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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