Molecule

ID:53050

General Information
Structure
MolImage
Molecular Formula
C₉H₁₇NO₃
Molecular Mass
187.23618
Exact Mass
187.12084341
Charge
0
InChI
InChI=1S/C9H17NO3/c1-8(2,3)13-7(12)10-9(4,5)6-11/h6H,1-5H3,(H,10,12)
InChIKey
JXLSDCIHYQAXOA-UHFFFAOYSA-N
Canonic Smiles
O=CC(NC(=O)OC(C)(C)C)(C)C
Isomeric Smiles
C(=O)(NC(C)(C)C=O)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
13.845614
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.1875358
LogD (pH = 7.4)
1.1875355
Log P
1.1875358
Molar Refractivity
49.1582
Polarizability
19.316612
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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