Molecule

ID:118969

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁NO₂
Molecular Mass
165.18914
Exact Mass
165.0789786
Charge
0
InChI
InChI=1S/C9H11NO2/c1-7(11)6-9(12)8-4-2-3-5-10-8/h2-5,9,12H,6H2,1H3
InChIKey
NYKHQRHPWDLZTL-UHFFFAOYSA-N
Canonic Smiles
CC(=O)CC(c1ccccn1)O
Isomeric Smiles
C(C(c1ncccc1)O)C(=O)C
Calculated Properties
JChem
Acid pKa
13.613265
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.2773737
LogD (pH = 7.4)
0.32561916
Log P
0.32627338
Molar Refractivity
44.2752
Polarizability
17.487007
Polar Surface Area
50.19
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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