Molecule

ID:41276

General Information
Structure
Molecular Formula
C₉H₁₅NO₃
Molecular Mass
185.2203
Exact Mass
185.10519335
Charge
0
InChI
InChI=1S/C9H15NO3/c1-5-13-9(12)8(7(2)11)6-10(3)4/h6H,5H2,1-4H3/b8-6+
InChIKey
LQSOVGAUOHMPLK-SOFGYWHQSA-N
Canonic Smiles
CCOC(=O)/C(=C/N(C)C)/C(=O)C
Isomeric Smiles
C(=C\N(C)C)(/C(=O)OCC)\C(=O)C
Calculated Properties
JChem
Acid pKa
18.50842
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
0.7738862
LogD (pH = 7.4)
0.7738862
Log P
0.7738862
Molar Refractivity
50.139
Polarizability
19.068943
Polar Surface Area
46.61
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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