Molecule

ID:128147

General Information
Structure
MolImage
Molecular Formula
C₇H₉NO₆S
Molecular Mass
235.21446
Exact Mass
235.01505801
Charge
0
InChI
InChI=1S/C7H9NO6S/c8-7(6(11)12)1-15(13,14)4-2(3(4)7)5(9)10/h2-4H,1,8H2,(H,9,10)(H,11,12)
InChIKey
AVDUGNCTZRCAHH-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1C2C1S(=O)(=O)CC2(N)C(=O)O
Isomeric Smiles
O=S1(=O)CC(N)(C(=O)O)C2C1C2C(=O)O
Calculated Properties
JChem
Acid pKa
1.1249534
H Acceptors
7
H Donor
3
LogD (pH = 5.5)
-6.910639
LogD (pH = 7.4)
-8.289731
Log P
-4.8649364
Molar Refractivity
44.9521
Polarizability
19.282328
Polar Surface Area
134.76
Rotatable Bonds
2
Lipinski's Rule of Five
true
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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