Molecule

ID:38470

General Information
Structure
MolImage
Molecular Formula
C₇H₁₃NO₅
Molecular Mass
191.18182
Exact Mass
191.07937252
Charge
0
InChI
InChI=1S/C7H13NO5/c1-7(2,3)13-6(11)8-12-4-5(9)10/h4H2,1-3H3,(H,8,11)(H,9,10)
InChIKey
QBXODCKYUZNZCY-UHFFFAOYSA-N
Canonic Smiles
O=C(OC(C)(C)C)NOCC(=O)O
Isomeric Smiles
C(ONC(=O)OC(C)(C)C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.7500207
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.2547671
LogD (pH = 7.4)
-2.7901661
Log P
0.49572477
Molar Refractivity
42.2266
Polarizability
16.949965
Polar Surface Area
84.86
Rotatable Bonds
5
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
No Data Available
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Molecule Details
References
Bioactivity
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