Molecule

ID:11522

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅NO₄
Molecular Mass
237.2518
Exact Mass
237.10010797
Charge
0
InChI
InChI=1S/C12H15NO4/c1-8-5-6-10(17-8)11(14)13-7-3-2-4-9(13)12(15)16/h5-6,9H,2-4,7H2,1H3,(H,15,16)
InChIKey
RNCDNDUTGFYJQM-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CCCCN1C(=O)c1ccc(o1)C
Isomeric Smiles
N1(C(=O)c2oc(cc2)C)C(C(=O)O)CCCC1
Calculated Properties
JChem
Acid pKa
3.9060566
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.52850616
LogD (pH = 7.4)
-2.1390998
Log P
1.0713519
Molar Refractivity
60.4423
Polarizability
22.737352
Polar Surface Area
70.75
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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