Molecule

ID:54976

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₇NO₂
Molecular Mass
195.25818
Exact Mass
195.12592879
Charge
0
InChI
InChI=1S/C11H17NO2/c1-6-8-12(9-7-2)10(13)14-11(3,4)5/h1,7H,2,8-9H2,3-5H3
InChIKey
JJOBBHMBMRQQHU-UHFFFAOYSA-N
Canonic Smiles
C=CCN(C(=O)OC(C)(C)C)CC#C
Isomeric Smiles
C(=O)(N(CC#C)CC=C)OC(C)(C)C
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.0496476
LogD (pH = 7.4)
2.0496476
Log P
2.0496476
Molar Refractivity
56.4314
Polarizability
21.551487
Polar Surface Area
29.54
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
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Molecule Details
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References
Bioactivity
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