Molecule

ID:56162

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₅NO₄
Molecular Mass
285.2946
Exact Mass
285.10010797
Charge
0
InChI
InChI=1S/C16H15NO4/c18-14-12-8-5-6-9(7-8)13(12)15(19)17(14)11-4-2-1-3-10(11)16(20)21/h1-4,8-9,12-13H,5-7H2,(H,20,21)
InChIKey
NQFMEKCHBQAPAY-UHFFFAOYSA-N
Canonic Smiles
O=C1C2C3CCC(C2C(=O)N1c1ccccc1C(=O)O)C3
Isomeric Smiles
c1ccc(c(c1)N1C(=O)C2C(C1=O)C1CC2CC1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.3589072
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.40398982
LogD (pH = 7.4)
-1.6900792
Log P
1.7228734
Molar Refractivity
73.4547
Polarizability
28.36107
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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