Molecule

ID:21453

General Information
Structure
MolImage
Molecular Formula
C₉H₁₅NO₄
Molecular Mass
201.2197
Exact Mass
201.10010797
Charge
0
InChI
InChI=1S/C9H15NO4/c1-9(2,3)14-8(13)10-4-6(5-10)7(11)12/h6H,4-5H2,1-3H3,(H,11,12)
InChIKey
NCADHSLPNSTDMJ-UHFFFAOYSA-N
Canonic Smiles
O=C(N1CC(C1)C(=O)O)OC(C)(C)C
Isomeric Smiles
N1(C(=O)OC(C)(C)C)CC(C1)C(=O)O
Calculated Properties
JChem
Acid pKa
4.290576
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.64726627
LogD (pH = 7.4)
-2.3837318
Log P
0.58610284
Molar Refractivity
48.5604
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
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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