Molecule
ID:52974
General Information
Molecular Formula
C₉H₁₁NO₂
Molecular Mass
165.18914
Exact Mass
165.0789786
Charge
0
InChI
InChI=1S/C9H11NO2/c1-5-6(2)8(10)4-3-7(5)9(11)12/h3-4H,10H2,1-2H3,(H,11,12)
InChIKey
XLSZENRVQPEAHK-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc(c(c1C)C)N
Isomeric Smiles
C(=O)(c1c(c(c(cc1)N)C)C)O
Calculated Properties
JChem
Acid pKa
4.668614
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.8956693
LogD (pH = 7.4)
-0.87596655
Log P
1.6791302
Molar Refractivity
48.097
Polarizability
17.328661
Polar Surface Area
63.32
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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