Molecule

ID:5177

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₃N₃O₄S₂
Molecular Mass
363.41142
Exact Mass
363.03474791
Charge
0
InChI
InChI=1S/C15H13N3O4S2/c1-17-24(20,21)11-5-2-9(3-6-11)12-7-4-10(22-12)8-13-14(19)18-15(16)23-13/h2-8,17H,1H3,(H2,16,18,19)/b13-8-
InChIKey
FJJJERLTHDXEPT-JYRVWZFOSA-N
Canonic Smiles
CNS(=O)(=O)c1ccc(cc1)c1ccc(o1)/C=C/1\SC(=N)NC1=O
Isomeric Smiles
O=S(=O)(NC)c1ccc(cc1)c1oc(cc1)/C=C/1\SC(=N)NC1=O
Calculated Properties
JChem
Acid pKa
9.937474
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
1.3197459
LogD (pH = 7.4)
1.3186852
Log P
1.3198005
Molar Refractivity
103.1522
Polarizability
36.788372
Polar Surface Area
112.26
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.47
LOG S
-3.58
Solubility (Water)
9.64e-02 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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