Molecule

ID:135624

General Information
Structure
MolImage
Molecular Formula
C₈H₁₅NO₄
Molecular Mass
193.18037341
Exact Mass
193.10720737
Charge
0
InChI
InChI=1S/C8H15NO4/c1-8(2,3)13-7(12)9(4)5-6(10)11/h5H2,1-4H3,(H,10,11)/i4+1,5+1,6+1,9+1
InChIKey
YRXIMPFOTQVOHG-ZBOSXPOMSA-N
Canonic Smiles
[13CH3][15N](C(=O)OC(C)(C)C)[13CH2][13C](=O)O
Isomeric Smiles
CC(C)(C)OC(=O)[15N]([13CH3])[13CH2][13C](=O)O
Calculated Properties
JChem
Acid pKa
4.0329676
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.9095589
LogD (pH = 7.4)
-2.5715582
Log P
0.5682979
Molar Refractivity
45.7731
Polarizability
17.99616
Polar Surface Area
66.84
Rotatable Bonds
4
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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