Molecule

ID:25096

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₅NO
Molecular Mass
177.2429
Exact Mass
177.11536411
Charge
0
InChI
InChI=1S/C11H15NO/c13-9-8-12-7-3-5-10-4-1-2-6-11(10)12/h1-2,4,6,13H,3,5,7-9H2
InChIKey
PXVIVYWHHZOPGK-UHFFFAOYSA-N
Canonic Smiles
OCCN1CCCc2c1cccc2
Isomeric Smiles
N1(c2c(CCC1)cccc2)CCO
Calculated Properties
JChem
Acid pKa
15.579223
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.8723243
LogD (pH = 7.4)
1.8756028
Log P
1.8756448
Molar Refractivity
54.6895
Polarizability
20.491182
Polar Surface Area
23.47
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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