Molecule

ID:57799

General Information
Structure
MolImage
Molecular Formula
C₈H₉NO₄S
Molecular Mass
215.22636
Exact Mass
215.02522877
Charge
0
InChI
InChI=1S/C8H9NO4S/c1-9-14(12,13)7-4-2-6(3-5-7)8(10)11/h2-5,9H,1H3,(H,10,11)
InChIKey
PAOYGUDKABVANA-UHFFFAOYSA-N
Canonic Smiles
CNS(=O)(=O)c1ccc(cc1)C(=O)O
Isomeric Smiles
S(=O)(=O)(c1ccc(C(=O)O)cc1)NC
Calculated Properties
JChem
Acid pKa
3.5398076
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.4928404
LogD (pH = 7.4)
-2.9029486
Log P
0.46053556
Molar Refractivity
50.3688
Polarizability
19.8843
Polar Surface Area
83.47
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
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References
Bioactivity
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