Molecule

ID:92289

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₅NO
Molecular Mass
177.2429
Exact Mass
177.11536411
Charge
0
InChI
InChI=1S/C11H15NO/c1-3-12(4-2)11-7-5-10(9-13)6-8-11/h5-9H,3-4H2,1-2H3
InChIKey
MNFZZNNFORDXSV-UHFFFAOYSA-N
Canonic Smiles
CCN(c1ccc(cc1)C=O)CC
Isomeric Smiles
O=Cc1ccc(cc1)N(CC)CC
Calculated Properties
JChem
LogD (pH = 7.4)
2.51
LogD (pH = 5.5)
2.48
Log P
2.51
Rotatable Bonds
4
H Donor
0
H Acceptors
2
Lipinski's Rule of Five
true
Acid pKa
4.33
Polar Surface Area
20.31
Polarizability
20.53
Molar Refractivity
56.57
LOG S
-1.90
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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