Molecule

ID:30612

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁NO
Molecular Mass
173.21114
Exact Mass
173.08406398
Charge
0
InChI
InChI=1S/C11H11NO/c1-7-4-3-5-9-8(2)10(6-13)12-11(7)9/h3-6,12H,1-2H3
InChIKey
KFMJRJKKDWLVBF-UHFFFAOYSA-N
Canonic Smiles
O=Cc1[nH]c2c(c1C)cccc2C
Isomeric Smiles
[nH]1c(c(c2c1c(ccc2)C)C)C=O
Calculated Properties
JChem
Acid pKa
14.2193165
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.731354
LogD (pH = 7.4)
2.731354
Log P
2.731354
Molar Refractivity
53.6884
Polarizability
21.006134
Polar Surface Area
32.86
Rotatable Bonds
1
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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