Molecule

ID:45733

General Information
Structure
MolImage
Molecular Formula
C₉H₁₅NO₄
Molecular Mass
201.2197
Exact Mass
201.10010797
Charge
0
InChI
InChI=1S/C9H15NO4/c1-10(6-8(11)12)9(13)7-2-4-14-5-3-7/h7H,2-6H2,1H3,(H,11,12)
InChIKey
WKGLKKQUWDPHIV-UHFFFAOYSA-N
Canonic Smiles
CN(C(=O)C1CCOCC1)CC(=O)O
Isomeric Smiles
C(=O)(N(CC(=O)O)C)C1CCOCC1
Calculated Properties
JChem
Acid pKa
3.9465504
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-2.244816
LogD (pH = 7.4)
-3.8728719
Log P
-0.6839471
Molar Refractivity
49.0946
Polarizability
19.111729
Polar Surface Area
66.84
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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