Molecule

ID:51121

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅NO₄
Molecular Mass
237.2518
Exact Mass
237.10010797
Charge
0
InChI
InChI=1S/C12H15NO4/c1-9(14)13-10-5-2-3-6-11(10)17-8-4-7-12(15)16/h2-3,5-6H,4,7-8H2,1H3,(H,13,14)(H,15,16)
InChIKey
QDSRRFGMJNVAGK-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCCOc1ccccc1NC(=O)C
Isomeric Smiles
N(c1c(OCCCC(=O)O)cccc1)C(=O)C
Calculated Properties
JChem
Acid pKa
3.9201686
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.52931917
LogD (pH = 7.4)
-2.146115
Log P
1.0569422
Molar Refractivity
62.9232
Polarizability
23.809168
Polar Surface Area
75.63
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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