Molecule

ID:17585

General Information
Structure
MolImage
Molecular Formula
C₉H₁₅NO₃
Molecular Mass
185.2203
Exact Mass
185.10519335
Charge
0
InChI
InChI=1S/C9H15NO3/c1-9(2,3)10-5-6(8(12)13)4-7(10)11/h6H,4-5H2,1-3H3,(H,12,13)
InChIKey
VDUOOJKMVVKJKA-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CN(C(=O)C1)C(C)(C)C
Isomeric Smiles
N1(CC(CC1=O)C(=O)O)C(C)(C)C
Calculated Properties
JChem
Acid pKa
4.4904246
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.9721189
LogD (pH = 7.4)
-2.7400308
Log P
0.07667839
Molar Refractivity
47.0461
Polarizability
18.36294
Polar Surface Area
57.61
Rotatable Bonds
2
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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