Molecule

ID:11666

General Information
Structure
MolImage
Molecular Formula
C₇H₉NO₄S
Molecular Mass
203.21566
Exact Mass
203.02522877
Charge
0
InChI
InChI=1S/C7H9NO4S/c1-2-8-6(11)4(3-5(9)10)13-7(8)12/h4H,2-3H2,1H3,(H,9,10)
InChIKey
OEXQUQKCOPKASO-UHFFFAOYSA-N
Canonic Smiles
CCN1C(=O)C(SC1=O)CC(=O)O
Isomeric Smiles
N1(C(=O)SC(C1=O)CC(=O)O)CC
Calculated Properties
JChem
Acid pKa
3.8023214
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.4702814
LogD (pH = 7.4)
-3.031643
Log P
0.2296721
Molar Refractivity
45.7142
Polarizability
17.987522
Polar Surface Area
74.68
Rotatable Bonds
3
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
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Molecule Details
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References
Bioactivity
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