Molecule

ID:6368

General Information
Structure
MolImage
Molecular Formula
C₇H₆N₂O₃S₂
Molecular Mass
230.26414
Exact Mass
229.98198406
Charge
0
InChI
InChI=1S/C7H6N2O3S2/c8-14(11,12)7-9-5-2-1-4(10)3-6(5)13-7/h1-3,10H,(H2,8,11,12)
InChIKey
NOOBQTYVTDBXTL-UHFFFAOYSA-N
Canonic Smiles
Oc1ccc2c(c1)sc(n2)S(=O)(=O)N
Isomeric Smiles
Oc1cc2sc(S(=O)(=O)N)nc2cc1
Calculated Properties
JChem
Acid pKa
7.504264
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.0963876
LogD (pH = 7.4)
0.88190264
Log P
1.1001872
Molar Refractivity
50.7408
Polarizability
21.616081
Polar Surface Area
93.28
Rotatable Bonds
1
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.91
LOG S
-2.29
Solubility (Water)
1.18e+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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