Molecule

ID:89554

General Information
Structure
Molecular Formula
C₇H₅NO₅
Molecular Mass
183.1183
Exact Mass
183.01677227
Charge
0
InChI
InChI=1S/C7H5NO5/c9-3-1-4(6(10)11)8-5(2-3)7(12)13/h1-2H,(H,8,9)(H,10,11)(H,12,13)
InChIKey
XTLJJHGQACAZMS-UHFFFAOYSA-N
Canonic Smiles
Oc1cc(nc(c1)C(=O)O)C(=O)O
Isomeric Smiles
n1c(cc(cc1C(=O)O)O)C(=O)O
Calculated Properties
JChem
Acid pKa
-1.348252
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
-3.411342
LogD (pH = 7.4)
-6.17732
Log P
0.5388745
Molar Refractivity
39.6504
Polarizability
14.9814415
Polar Surface Area
107.72
Rotatable Bonds
2
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
No Data Available
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Molecule Details
References
Bioactivity
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