Molecule

ID:57748

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂N₂O₃S
Molecular Mass
240.27888
Exact Mass
240.05686325
Charge
0
InChI
InChI=1S/C10H12N2O3S/c13-7-3-6-11-10-8-4-1-2-5-9(8)16(14,15)12-10/h1-2,4-5,13H,3,6-7H2,(H,11,12)
InChIKey
OXCQCCRYWDLSLV-UHFFFAOYSA-N
Canonic Smiles
OCCCNC1=NS(=O)(=O)c2c1cccc2
Isomeric Smiles
S1(=O)(=O)N=C(c2c1cccc2)NCCCO
Calculated Properties
JChem
Acid pKa
15.933063
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-0.28626904
LogD (pH = 7.4)
-0.28599796
Log P
-0.2859945
Molar Refractivity
60.3058
Polarizability
23.621788
Polar Surface Area
78.76
Rotatable Bonds
3
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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