Molecule

ID:1571

General Information
Structure
MolImage
Molecular Formula
C₆H₅NO₇S
Molecular Mass
235.1714
Exact Mass
234.97867251
Charge
0
InChI
InChI=1S/C6H5NO7S/c8-5-2-1-4(7(9)10)3-6(5)14-15(11,12)13/h1-3,8H,(H,11,12,13)
InChIKey
XMCCOOONGGUOLA-UHFFFAOYSA-N
Canonic Smiles
Oc1ccc(cc1OS(=O)(=O)O)[N+](=O)[O-]
Isomeric Smiles
S(=O)(=O)(Oc1cc([N+](=O)[O-])ccc1O)O
Calculated Properties
JChem
LogD (pH = 7.4)
-1.03
LogD (pH = 5.5)
-0.90
Log P
1.48
Rotatable Bonds
3
H Donor
2
H Acceptors
6
Lipinski's Rule of Five
true
Acid pKa
-2.90
Polar Surface Area
126.97
Polarizability
18.24
Molar Refractivity
46.33
LOG S
-1.73
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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