Molecule

ID:39114

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)11-5-4-6(12)7(11)8(13)14/h6-7,12H,4-5H2,1-3H3,(H,13,14)/t6-,7-/m0/s1
InChIKey
JLDHXHPQMBNKMC-BQBZGAKWSA-N
Canonic Smiles
O[C@H]1CCN([C@@H]1C(=O)O)C(=O)OC(C)(C)C
Isomeric Smiles
C1CN([C@@H]([C@H]1O)C(=O)O)C(=O)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
3.7863264
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.677049
LogD (pH = 7.4)
-3.2302547
Log P
0.038354035
Molar Refractivity
54.3773
Polarizability
21.618986
Polar Surface Area
87.07
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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