Molecule

ID:56167

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₉NO₄
Molecular Mass
289.32636
Exact Mass
289.13140809
Charge
0
InChI
InChI=1S/C16H19NO4/c18-14-12-9-1-2-10(7-9)13(12)15(19)17(14)11-5-3-8(4-6-11)16(20)21/h1-2,8-13H,3-7H2,(H,20,21)
InChIKey
SDTFQIMYPZKAPR-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CCC(CC1)N1C(=O)C2C(C1=O)C1CC2C=C1
Isomeric Smiles
C1C(C(=O)O)CCC(C1)N1C(=O)C2C(C1=O)C1C=CC2C1
Calculated Properties
JChem
Acid pKa
4.0465407
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.39742756
LogD (pH = 7.4)
-2.0643442
Log P
1.0674255
Molar Refractivity
74.7916
Polarizability
28.902758
Polar Surface Area
74.68
Rotatable Bonds
2
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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