Molecule

ID:38465

General Information
Structure
MolImage
Molecular Formula
C₉H₁₅NO₄
Molecular Mass
201.2197
Exact Mass
201.10010797
Charge
0
InChI
InChI=1S/C9H15NO4/c1-8(2,3)14-7(13)10-9(4-5-9)6(11)12/h4-5H2,1-3H3,(H,10,13)(H,11,12)
InChIKey
DSKCOVBHIFAJRI-UHFFFAOYSA-N
Canonic Smiles
O=C(NC1(CC1)C(=O)O)OC(C)(C)C
Isomeric Smiles
C1CC1(C(=O)O)NC(=O)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
3.8494911
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.61607826
LogD (pH = 7.4)
-2.2006197
Log P
1.0383335
Molar Refractivity
48.1274
Polarizability
19.111729
Polar Surface Area
75.63
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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