Molecule

ID:546

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂N₄O₃S
Molecular Mass
280.30298
Exact Mass
280.06301126
Charge
0
InChI
InChI=1S/C11H12N4O3S/c1-18-11-10(13-6-7-14-11)15-19(16,17)9-4-2-8(12)3-5-9/h2-7H,12H2,1H3,(H,13,15)
InChIKey
KXRZBTAEDBELFD-UHFFFAOYSA-N
Canonic Smiles
COc1nccnc1NS(=O)(=O)c1ccc(cc1)N
Isomeric Smiles
S(=O)(=O)(Nc1nccnc1OC)c1ccc(N)cc1
Calculated Properties
Provided by Enamine
CLogP
1.05
H Donor
2
Polar Surface Area
107.20
Rotatable Bonds
3
JChem
Polar Surface Area
107.20
H Donor
2
H Acceptors
6
Rotatable Bonds
3
Lipinski's Rule of Five
true
Log P
0.23
LogD (pH = 5.5)
0.10
LogD (pH = 7.4)
-0.62
Acid pKa
5.91
Molar Refractivity
70.37
Polarizability
26.86
LOG S
-1.86
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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