Molecule

ID:69112

General Information
Structure
Molecular Formula
C₁₀H₁₁NO
Molecular Mass
161.20044
Exact Mass
161.08406398
Charge
0
InChI
InChI=1S/C10H11NO/c1-2-12-9-4-3-8-5-6-11-10(8)7-9/h3-7,11H,2H2,1H3
InChIKey
RPMWEGXHQSEPPH-UHFFFAOYSA-N
Canonic Smiles
CCOc1ccc2c(c1)[nH]cc2
Isomeric Smiles
[nH]1ccc2ccc(cc12)OCC
Calculated Properties
JChem
Acid pKa
16.348259
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.2711444
LogD (pH = 7.4)
2.2711444
Log P
2.2711444
Molar Refractivity
48.3563
Polarizability
19.945496
Polar Surface Area
25.02
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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