Molecule

ID:53609

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁NO₂
Molecular Mass
165.18914
Exact Mass
165.0789786
Charge
0
InChI
InChI=1S/C9H11NO2/c1-7(11)10-8-4-3-5-9(6-8)12-2/h3-6H,1-2H3,(H,10,11)
InChIKey
OIEFZHJNURGFFI-UHFFFAOYSA-N
Canonic Smiles
COc1cccc(c1)NC(=O)C
Isomeric Smiles
C(=O)(Nc1cc(OC)ccc1)C
Calculated Properties
JChem
Acid pKa
13.945088
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.0532849
LogD (pH = 7.4)
1.0532848
Log P
1.0532849
Molar Refractivity
47.3842
Polarizability
17.725288
Polar Surface Area
38.33
Rotatable Bonds
2
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
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Molecule Details
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References
Bioactivity
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