Molecule

ID:38474

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₇NO₅
Molecular Mass
231.24568
Exact Mass
231.11067265
Charge
0
InChI
InChI=1S/C10H17NO5/c1-10(2,3)16-9(15)11-6-7(12)4-5-8(13)14/h4-6H2,1-3H3,(H,11,15)(H,13,14)
InChIKey
DKLUNXGTJHDHIV-UHFFFAOYSA-N
Canonic Smiles
O=C(CNC(=O)OC(C)(C)C)CCC(=O)O
Isomeric Smiles
N(CC(=O)CCC(=O)O)C(=O)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
3.670263
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.328422
LogD (pH = 7.4)
-2.8181002
Log P
0.4991101
Molar Refractivity
55.3208
Polarizability
21.786327
Polar Surface Area
92.7
Rotatable Bonds
7
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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