Molecule

ID:69469

General Information
Structure
MolImage
Molecular Formula
C₈H₁₇NO₃
Molecular Mass
175.22548
Exact Mass
175.12084341
Charge
0
InChI
InChI=1S/C8H17NO3/c1-6(5-10)9-7(11)12-8(2,3)4/h6,10H,5H2,1-4H3,(H,9,11)/t6-/m0/s1
InChIKey
PDAFIZPRSXHMCO-LURJTMIESA-N
Canonic Smiles
OC[C@@H](NC(=O)OC(C)(C)C)C
Isomeric Smiles
C([C@@H](NC(=O)OC(C)(C)C)C)O
Calculated Properties
JChem
Acid pKa
14.494527
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
0.5931115
LogD (pH = 7.4)
0.5931115
Log P
0.5931115
Molar Refractivity
45.5029
Polarizability
18.026667
Polar Surface Area
58.56
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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