Molecule

ID:75087

General Information
Structure
MolImage
Molecular Formula
C₈H₉NO₄S
Molecular Mass
215.22636
Exact Mass
215.02522877
Charge
0
InChI
InChI=1S/C8H9NO4S/c1-14(12,13)9-7-4-2-3-6(5-7)8(10)11/h2-5,9H,1H3,(H,10,11)
InChIKey
WLPFXFJXJHAIKU-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cccc(c1)NS(=O)(=O)C
Isomeric Smiles
O=C(c1cc(ccc1)NS(=O)(=O)C)O
Calculated Properties
JChem
Acid pKa
3.9673991
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.5368356
LogD (pH = 7.4)
-3.173909
Log P
0.0039679063
Molar Refractivity
49.9974
Polarizability
19.91366
Polar Surface Area
83.47
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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