Molecule

ID:61719

General Information
Structure
MolImage
Molecular Formula
C₁₂H₂₁NO₃
Molecular Mass
227.30004
Exact Mass
227.15214354
Charge
0
InChI
InChI=1S/C12H21NO3/c1-11(2,3)16-10(14)13-6-4-12(5-7-13)8-15-9-12/h4-9H2,1-3H3
InChIKey
YVHPBSHIEPPQDC-UHFFFAOYSA-N
Canonic Smiles
O=C(N1CCC2(CC1)COC2)OC(C)(C)C
Isomeric Smiles
C1OCC21CCN(CC2)C(=O)OC(C)(C)C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.1279082
LogD (pH = 7.4)
1.1279082
Log P
1.1279082
Molar Refractivity
60.8935
Polarizability
23.992323
Polar Surface Area
38.77
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
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References
Bioactivity
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