Molecule

ID:33268

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁NO₂
Molecular Mass
165.18914
Exact Mass
165.0789786
Charge
0
InChI
InChI=1S/C9H11NO2/c1-7-3-2-4-8(5-7)10-6-9(11)12/h2-5,10H,6H2,1H3,(H,11,12)
InChIKey
MBNHCNDYGNYTMZ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CNc1cccc(c1)C
Isomeric Smiles
C(=O)(CNc1cc(ccc1)C)O
Calculated Properties
JChem
Acid pKa
2.840801
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.20877554
LogD (pH = 7.4)
-1.2607192
Log P
0.42230907
Molar Refractivity
47.3776
Polarizability
17.431782
Polar Surface Area
49.33
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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