Molecule

ID:42047

General Information
Structure
MolImage
Molecular Formula
C₈H₉NO₃
Molecular Mass
167.16196
Exact Mass
167.05824315
Charge
0
InChI
InChI=1S/C8H9NO3/c1-5(10)6-3-7(8(11)12)9(2)4-6/h3-4H,1-2H3,(H,11,12)
InChIKey
FSBYELBMWQLEOB-UHFFFAOYSA-N
Canonic Smiles
CC(=O)c1cc(n(c1)C)C(=O)O
Isomeric Smiles
c1(n(cc(c1)C(=O)C)C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.3822458
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.6925042
LogD (pH = 7.4)
-2.9952977
Log P
0.41203755
Molar Refractivity
43.25
Polarizability
15.937853
Polar Surface Area
59.3
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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