Molecule

ID:68804

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁NO₂
Molecular Mass
165.18914
Exact Mass
165.0789786
Charge
0
InChI
InChI=1S/C9H11NO2/c1-5-3-4-7(9(11)12)8(10)6(5)2/h3-4H,10H2,1-2H3,(H,11,12)
InChIKey
MUOBMUYSNYMSDM-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc(c(c1N)C)C
Isomeric Smiles
C(=O)(c1c(c(c(cc1)C)C)N)O
Calculated Properties
JChem
Acid pKa
5.055043
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.7847472
LogD (pH = 7.4)
0.051184345
Log P
2.4787455
Molar Refractivity
48.097
Polarizability
17.329561
Polar Surface Area
63.32
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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