Molecule

ID:37479

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁NO₂
Molecular Mass
189.21054
Exact Mass
189.0789786
Charge
0
InChI
InChI=1S/C11H11NO2/c13-6-5-12-7-9(8-14)10-3-1-2-4-11(10)12/h1-4,7-8,13H,5-6H2
InChIKey
LYRDUFLGAALSOJ-UHFFFAOYSA-N
Canonic Smiles
OCCn1cc(c2c1cccc2)C=O
Isomeric Smiles
c1ccc2c(c1)c(cn2CCO)C=O
Calculated Properties
JChem
Acid pKa
15.461374
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.3180842
LogD (pH = 7.4)
1.3180842
Log P
1.3180842
Molar Refractivity
54.9175
Polarizability
21.66115
Polar Surface Area
42.23
Rotatable Bonds
3
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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