Molecule

ID:107238

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇NO
Molecular Mass
191.26948
Exact Mass
191.13101417
Charge
0
InChI
InChI=1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3
InChIKey
MMOXZBCLCQITDF-UHFFFAOYSA-N
Canonic Smiles
CCN(C(=O)c1cccc(c1)C)CC
Isomeric Smiles
CCN(CC)C(=O)c1cccc(C)c1
Calculated Properties
JChem
LogD (pH = 7.4)
2.50
LogD (pH = 5.5)
2.50
Log P
2.50
Rotatable Bonds
3
H Donor
0
H Acceptors
1
Lipinski's Rule of Five
true
Acid pKa
-0.95
Polar Surface Area
20.31
Polarizability
22.36
Molar Refractivity
59.47
LOG S
-2.86
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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