Molecule

ID:82187

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₄N₂O
Molecular Mass
178.23096
Exact Mass
178.11061308
Charge
0
InChI
InChI=1S/C10H14N2O/c1-11-6-3-5-10(11)9-4-2-7-12(13)8-9/h2,4,7-8,10H,3,5-6H2,1H3/t10-/m0/s1
InChIKey
YHXKVHQFWVYXIC-JTQLQIEISA-N
Canonic Smiles
CN1CCC[C@H]1c1ccc[n+](c1)[O-]
Isomeric Smiles
[n+]1(cc(ccc1)[C@H]1N(CCC1)C)[O-]
Calculated Properties
JChem
LogD (pH = 7.4)
-0.67
LogD (pH = 5.5)
-2.40
Log P
-0.10
Rotatable Bonds
1
H Donor
0
H Acceptors
2
Lipinski's Rule of Five
true
Acid pKa
7.83
Polar Surface Area
30.18
Polarizability
19.50
Molar Refractivity
52.97
LOG S
-0.36
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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