Molecule

ID:35863

General Information
Structure
MolImage
Molecular Formula
C₈H₁₁NO₃
Molecular Mass
169.17784
Exact Mass
169.07389322
Charge
0
InChI
InChI=1S/C8H11NO3/c1-5-2-3-7(12-5)6(9)4-8(10)11/h2-3,6H,4,9H2,1H3,(H,10,11)
InChIKey
QOWQYAAGGVGLJV-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(o1)C(CC(=O)O)N
Isomeric Smiles
c1(oc(cc1)C)C(CC(=O)O)N
Calculated Properties
JChem
Acid pKa
3.7815475
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-2.1330886
LogD (pH = 7.4)
-2.1576087
Log P
-2.129331
Molar Refractivity
42.5262
Polarizability
16.57147
Polar Surface Area
76.46
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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