Molecule

ID:44142

General Information
Structure
MolImage
Molecular Formula
C₉H₇NO₄
Molecular Mass
193.15618
Exact Mass
193.03750771
Charge
0
InChI
InChI=1S/C9H7NO4/c11-8-4-14-7-3-5(9(12)13)1-2-6(7)10-8/h1-3H,4H2,(H,10,11)(H,12,13)
InChIKey
JUPRMLOKNXQWDA-UHFFFAOYSA-N
Canonic Smiles
O=C1COc2c(N1)ccc(c2)C(=O)O
Isomeric Smiles
N1c2c(OCC1=O)cc(C(=O)O)cc2
Calculated Properties
JChem
Acid pKa
3.942358
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.1526988
LogD (pH = 7.4)
-2.779012
Log P
0.41219684
Molar Refractivity
48.0813
Polarizability
17.598438
Polar Surface Area
75.63
Rotatable Bonds
1
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
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Molecule Details
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References
Bioactivity
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