Molecule

ID:132670

General Information
Structure
MolImage
Molecular Formula
C₈H₁₅NO₃
Molecular Mass
173.2096
Exact Mass
173.10519335
Charge
0
InChI
InChI=1S/C8H15NO3/c1-6(5-10)9-7(11)12-8(2,3)4/h5-6H,1-4H3,(H,9,11)/t6-/m0/s1
InChIKey
OEQRZPWMXXJEKU-LURJTMIESA-N
Canonic Smiles
O=C[C@@H](NC(=O)OC(C)(C)C)C
Isomeric Smiles
C[C@@H](C=O)NC(=O)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
13.875046
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.7547698
LogD (pH = 7.4)
0.7547697
Log P
0.7547698
Molar Refractivity
44.4449
Polarizability
17.487404
Polar Surface Area
55.4
Rotatable Bonds
4
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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