Molecule

ID:24306

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₇NO
Molecular Mass
179.25878
Exact Mass
179.13101417
Charge
0
InChI
InChI=1S/C11H17NO/c1-3-9(2)13-11-6-4-5-10(7-11)8-12/h4-7,9H,3,8,12H2,1-2H3
InChIKey
RNQTZBUPQQZDHV-UHFFFAOYSA-N
Canonic Smiles
CCC(Oc1cccc(c1)CN)C
Isomeric Smiles
c1(OC(CC)C)cc(CN)ccc1
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.7431738
LogD (pH = 7.4)
0.25147605
Log P
2.2372484
Molar Refractivity
54.686
Polarizability
21.758862
Polar Surface Area
35.25
Rotatable Bonds
4
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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