Molecule

ID:79582

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀N₂O₃
Molecular Mass
194.1873
Exact Mass
194.06914219
Charge
0
InChI
InChI=1S/C9H10N2O3/c1-4(12)5-2-6(9(11)14)7(10)3-8(5)13/h2-3,13H,10H2,1H3,(H2,11,14)
InChIKey
GUIBTOIMXFHIJB-UHFFFAOYSA-N
Canonic Smiles
CC(=O)c1cc(C(=O)N)c(cc1O)N
Isomeric Smiles
O=C(c1c(cc(c(c1)C(=O)C)O)N)N
Calculated Properties
JChem
Acid pKa
9.327588
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
0.54895926
LogD (pH = 7.4)
0.5439809
Log P
0.54904234
Molar Refractivity
52.2205
Polarizability
18.708807
Polar Surface Area
106.41
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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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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