Molecule

ID:2719

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂N₂O₄S
Molecular Mass
244.26758
Exact Mass
244.05177787
Charge
0
InChI
InChI=1S/C9H12N2O4S/c10-16(14,15)11-8(9(12)13)6-7-4-2-1-3-5-7/h1-5,8,11H,6H2,(H,12,13)(H2,10,14,15)/t8-/m0/s1
InChIKey
PHGMHLLGXKQIDY-QMMMGPOBSA-N
Canonic Smiles
OC(=O)[C@@H](NS(=O)(=O)N)Cc1ccccc1
Isomeric Smiles
c1(ccccc1)C[C@@H](C(=O)O)NS(=O)(=O)N
Calculated Properties
JChem
Acid pKa
3.437971
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-2.115761
LogD (pH = 7.4)
-3.4573371
Log P
-0.06455393
Molar Refractivity
56.9358
Polarizability
23.295984
Polar Surface Area
109.49
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.03
LOG S
-1.82
Solubility (Water)
3.71e+00 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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