Molecule

ID:75862

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀N₂O₃
Molecular Mass
194.1873
Exact Mass
194.06914219
Charge
0
InChI
InChI=1S/C9H10N2O3/c1-11-2-3-14-7-4-6(9(12)13)5-10-8(7)11/h4-5H,2-3H2,1H3,(H,12,13)
InChIKey
JTDUYLQIBHWRRK-UHFFFAOYSA-N
Canonic Smiles
CN1CCOc2c1ncc(c2)C(=O)O
Isomeric Smiles
n1cc(cc2c1N(CCO2)C)C(=O)O
Calculated Properties
JChem
Acid pKa
1.8902617
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.9326608
LogD (pH = 7.4)
-2.0517366
Log P
-0.8420763
Molar Refractivity
50.3936
Polarizability
18.45343
Polar Surface Area
62.66
Rotatable Bonds
1
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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