Molecule

ID:30460

General Information
Structure
MolImage
Molecular Formula
C₈H₉NO₄S
Molecular Mass
215.22636
Exact Mass
215.02522877
Charge
0
InChI
InChI=1S/C8H9NO4S/c9-14(12,13)7-3-1-6(2-4-7)5-8(10)11/h1-4H,5H2,(H,10,11)(H2,9,12,13)
InChIKey
ONVURFJRZJXWDD-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1ccc(cc1)S(=O)(=O)N
Isomeric Smiles
S(=O)(=O)(c1ccc(CC(=O)O)cc1)N
Calculated Properties
JChem
Acid pKa
3.2078097
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-2.052936
LogD (pH = 7.4)
-3.227609
Log P
0.21702488
Molar Refractivity
49.5235
Polarizability
19.90751
Polar Surface Area
97.46
Rotatable Bonds
3
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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