Molecule

ID:2456

General Information
Structure
MolImage
Molecular Formula
C₃H₅NO₇S
Molecular Mass
199.1393
Exact Mass
198.97867251
Charge
0
InChI
InChI=1S/C3H5NO7S/c4-1(2(5)6)3(7)11-12(8,9)10/h1H,4H2,(H,5,6)(H,8,9,10)/t1-/m0/s1
InChIKey
RZIKAUMRZOEFET-SFOWXEAESA-N
Canonic Smiles
OC(=O)[C@@H](C(=O)OS(=O)(=O)O)N
Isomeric Smiles
N[C@@H](C(=O)O)C(=O)OS(=O)(=O)O
Calculated Properties
JChem
Acid pKa
-2.4127252
H Acceptors
7
H Donor
3
LogD (pH = 5.5)
-6.2631974
LogD (pH = 7.4)
-7.052282
Log P
-2.7100792
Molar Refractivity
32.2621
Polarizability
14.31976
Polar Surface Area
143.99
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-2.04
LOG S
-1.23
Solubility (Water)
1.18e+01 g/l
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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