Molecule

ID:124631

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂N₂O₃S
Molecular Mass
228.26818
Exact Mass
228.05686325
Charge
0
InChI
InChI=1S/C9H12N2O3S/c10-9(11-12)7-15(13,14)6-8-4-2-1-3-5-8/h1-5,12H,6-7H2,(H2,10,11)
InChIKey
XHGYEVLKRKNEIT-UHFFFAOYSA-N
Canonic Smiles
O/N=C(/CS(=O)(=O)Cc1ccccc1)\N
Isomeric Smiles
S(=O)(=O)(C/C(=N/O)/N)Cc1ccccc1
Calculated Properties
JChem
Acid pKa
9.181018
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-0.23070641
LogD (pH = 7.4)
-0.2371824
Log P
-0.2300546
Molar Refractivity
56.6642
Polarizability
22.625372
Polar Surface Area
92.75
Rotatable Bonds
4
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
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References
Bioactivity
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