Molecule

ID:117181

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₅NO₄
Molecular Mass
213.2304
Exact Mass
213.10010797
Charge
0
InChI
InChI=1S/C10H15NO4/c12-9-5-7(10(13)14)6-11(9)8-1-3-15-4-2-8/h7-8H,1-6H2,(H,13,14)
InChIKey
ZUHJEZHRBQNNKR-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CC(=O)N(C1)C1CCOCC1
Isomeric Smiles
N1(C(=O)CC(C1)C(=O)O)C1CCOCC1
Calculated Properties
JChem
Acid pKa
4.2269106
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-2.309351
LogD (pH = 7.4)
-4.0310655
Log P
-1.0160952
Molar Refractivity
51.716
Polarizability
20.227371
Polar Surface Area
66.84
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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