Molecule

ID:56161

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₅NO₄
Molecular Mass
285.2946
Exact Mass
285.10010797
Charge
0
InChI
InChI=1S/C16H15NO4/c1-9-2-7-12-13(8-9)15(19)17(14(12)18)11-5-3-10(4-6-11)16(20)21/h2-6,12-13H,7-8H2,1H3,(H,20,21)
InChIKey
CMEDBZOQPCCFKM-UHFFFAOYSA-N
Canonic Smiles
CC1=CCC2C(C1)C(=O)N(C2=O)c1ccc(cc1)C(=O)O
Isomeric Smiles
c1(ccc(C(=O)O)cc1)N1C(=O)C2CC(=CCC2C1=O)C
Calculated Properties
JChem
Acid pKa
4.0316896
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.45948383
LogD (pH = 7.4)
-1.2020451
Log P
1.9385694
Molar Refractivity
76.1593
Polarizability
28.826809
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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