Molecule
ID:120355
General Information
Molecular Formula
C₁₁H₁₉NO
Molecular Mass
181.27466
Exact Mass
181.14666423
Charge
0
InChI
InChI=1S/C11H19NO/c1-6-11(13)7-9(2,3)12-10(4,5)8-11/h1,12-13H,7-8H2,2-5H3
InChIKey
WKHGZAFSCCRZQJ-UHFFFAOYSA-N
Canonic Smiles
C#CC1(O)CC(C)(C)NC(C1)(C)C
Isomeric Smiles
N1C(CC(C#C)(CC1(C)C)O)(C)C
Calculated Properties
JChem
Acid pKa
13.192189
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-2.5460896
LogD (pH = 7.4)
-1.8212366
Log P
0.6713363
Molar Refractivity
54.0015
Polarizability
21.312996
Polar Surface Area
32.26
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
No Data Available
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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