Molecule

ID:5366

General Information
Structure
Molecular Formula
C₉H₇NO₄S
Molecular Mass
225.22118
Exact Mass
225.00957871
Charge
0
InChI
InChI=1S/C9H7NO4S/c11-7-3-1-2-6(4-7)8-5-9(12)10-15(8,13)14/h1-5,11H,(H,10,12)
InChIKey
FJABEDRGNJSWCC-UHFFFAOYSA-N
Canonic Smiles
O=C1C=C(S(=O)(=O)N1)c1cccc(c1)O
Isomeric Smiles
C1(=CC(=O)NS1(=O)=O)c1cccc(c1)O
Calculated Properties
JChem
Acid pKa
4.206856
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.60375273
LogD (pH = 7.4)
-0.746226
Log P
0.20052415
Molar Refractivity
54.0323
Polarizability
21.022203
Polar Surface Area
83.47
Rotatable Bonds
1
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.62
LOG S
-1.68
Solubility (Water)
4.73e+00 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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