Molecule

ID:69109

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₉NO₃
Molecular Mass
213.27346
Exact Mass
213.13649347
Charge
0
InChI
InChI=1S/C11H19NO3/c1-8-5-6-12(7-9(8)13)10(14)15-11(2,3)4/h9,13H,1,5-7H2,2-4H3
InChIKey
IMRNHROGUGVTAI-UHFFFAOYSA-N
Canonic Smiles
C=C1CCN(CC1O)C(=O)OC(C)(C)C
Isomeric Smiles
N1(CC(C(=C)CC1)O)C(=O)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
14.236205
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.96105784
LogD (pH = 7.4)
0.9610578
Log P
0.96105784
Molar Refractivity
57.3641
Polarizability
22.559795
Polar Surface Area
49.77
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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