Molecule
ID:31719
General Information
Molecular Formula
C₉H₇NO₄
Molecular Mass
193.15618
Exact Mass
193.03750771
Charge
0
InChI
InChI=1S/C9H7NO4/c1-10-6-4-5(8(11)12)2-3-7(6)14-9(10)13/h2-4H,1H3,(H,11,12)
InChIKey
LCLAZLIVBFONSJ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc2c(c1)n(C)c(=O)o2
Isomeric Smiles
c1(=O)n(c2c(o1)ccc(c2)C(=O)O)C
Calculated Properties
JChem
Acid pKa
4.064574
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.59431756
LogD (pH = 7.4)
-2.267594
Log P
0.8532756
Molar Refractivity
46.6363
Polarizability
17.590313
Polar Surface Area
66.84
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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