Molecule

ID:45727

General Information
Structure
MolImage
Molecular Formula
C₉H₁₅NO₄
Molecular Mass
201.2197
Exact Mass
201.10010797
Charge
0
InChI
InChI=1S/C9H15NO4/c1-6(9(12)13)10-8(11)7-2-4-14-5-3-7/h6-7H,2-5H2,1H3,(H,10,11)(H,12,13)
InChIKey
DLEPCBYYGUHQCP-UHFFFAOYSA-N
Canonic Smiles
CC(C(=O)O)NC(=O)C1CCOCC1
Isomeric Smiles
C(=O)(NC(C(=O)O)C)C1CCOCC1
Calculated Properties
JChem
Acid pKa
3.9043994
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.940323
LogD (pH = 7.4)
-3.5501761
Log P
-0.3388589
Molar Refractivity
48.6918
Polarizability
19.111729
Polar Surface Area
75.63
Rotatable Bonds
3
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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