Molecule

ID:126372

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₈NO+
Molecular Mass
180.26672
Exact Mass
180.1388392
Charge
1
InChI
InChI=1S/C11H17NO/c1-12(2,3)9-8-10-4-6-11(13)7-5-10/h4-7H,8-9H2,1-3H3/p+1
InChIKey
PTOJXIKSKSASRB-UHFFFAOYSA-O
Canonic Smiles
Oc1ccc(cc1)CC[N+](C)(C)C
Isomeric Smiles
Oc1ccc(cc1)CC[N+](C)(C)C
Calculated Properties
JChem
Acid pKa
10.092561
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
-2.2613497
LogD (pH = 7.4)
-2.173329
Log P
-2.262598
Molar Refractivity
67.2502
Polarizability
21.533726
Polar Surface Area
20.23
Rotatable Bonds
3
Lipinski's Rule of Five
true
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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