Molecule

ID:80764

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁NO
Molecular Mass
173.21114
Exact Mass
173.08406398
Charge
0
InChI
InChI=1S/C11H11NO/c13-9-10-3-5-11(6-4-10)12-7-1-2-8-12/h1-8,13H,9H2
InChIKey
LQQQPLUFBVYLRE-UHFFFAOYSA-N
Canonic Smiles
OCc1ccc(cc1)n1cccc1
Isomeric Smiles
n1(c2ccc(cc2)CO)cccc1
Calculated Properties
JChem
Acid pKa
15.12367
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
1.7265
LogD (pH = 7.4)
1.7265
Log P
1.7265
Molar Refractivity
62.6263
Polarizability
20.799904
Polar Surface Area
25.16
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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