Molecule

ID:57745

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀N₂O₃S
Molecular Mass
226.2523
Exact Mass
226.04121319
Charge
0
InChI
InChI=1S/C9H10N2O3S/c12-6-5-10-9-7-3-1-2-4-8(7)15(13,14)11-9/h1-4,12H,5-6H2,(H,10,11)
InChIKey
DYWHFCILLXJTMM-UHFFFAOYSA-N
Canonic Smiles
OCCNC1=NS(=O)(=O)c2c1cccc2
Isomeric Smiles
S1(=O)(=O)N=C(c2c1cccc2)NCCO
Calculated Properties
JChem
Acid pKa
15.585696
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-0.3461477
LogD (pH = 7.4)
-0.34595668
Log P
-0.34595424
Molar Refractivity
55.4404
Polarizability
21.794018
Polar Surface Area
78.76
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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