Molecule

ID:27585

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₅NO₄
Molecular Mass
249.2625
Exact Mass
249.10010797
Charge
0
InChI
InChI=1S/C13H15NO4/c1-9(15)10-5-7-11(8-6-10)14-12(16)3-2-4-13(17)18/h5-8H,2-4H2,1H3,(H,14,16)(H,17,18)
InChIKey
CDSCQUCBPNCYSM-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCCC(=O)Nc1ccc(cc1)C(=O)C
Isomeric Smiles
C(=O)(Nc1ccc(C(=O)C)cc1)CCCC(=O)O
Calculated Properties
JChem
Acid pKa
4.00351
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.46807685
LogD (pH = 7.4)
-2.1190183
Log P
1.0380352
Molar Refractivity
66.8181
Polarizability
25.02323
Polar Surface Area
83.47
Rotatable Bonds
6
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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