Molecule

ID:2474

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁NO
Molecular Mass
173.21114
Exact Mass
173.08406398
Charge
0
InChI
InChI=1S/C11H11NO/c13-10-5-4-8-2-1-3-9-6-7-12(10)11(8)9/h1-3H,4-7H2
InChIKey
XRJLAOUDSILTFT-UHFFFAOYSA-N
Canonic Smiles
O=C1CCc2c3N1CCc3ccc2
Isomeric Smiles
O=C1CCc2cccc3c2N1CC3
Calculated Properties
JChem
LogD (pH = 7.4)
1.42
LogD (pH = 5.5)
1.42
Log P
1.42
Rotatable Bonds
0
H Donor
0
H Acceptors
1
Lipinski's Rule of Five
true
Acid pKa
-3.50
Polar Surface Area
20.31
Polarizability
18.78
Molar Refractivity
50.61
LOG S
-2.17
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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