Molecule

ID:78296

General Information
Structure
Molecular Formula
C₉H₁₁NO₂
Molecular Mass
165.18914
Exact Mass
165.0789786
Charge
0
InChI
InChI=1S/C9H11NO2/c1-6-7(5-9(11)12)3-2-4-8(6)10/h2-4H,5,10H2,1H3,(H,11,12)
InChIKey
HAEOWGGKJKYBFT-UHFFFAOYSA-N
Canonic Smiles
Cc1c(CC(=O)O)cccc1N
Isomeric Smiles
Nc1cccc(c1C)CC(=O)O
Calculated Properties
JChem
Acid pKa
3.5489187
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.37403432
LogD (pH = 7.4)
-1.2710199
Log P
0.65041965
Molar Refractivity
47.1072
Polarizability
17.429245
Polar Surface Area
63.32
Rotatable Bonds
2
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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