Molecule

ID:5184

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₃N₃O₄S₂
Molecular Mass
363.41142
Exact Mass
363.03474791
Charge
0
InChI
InChI=1S/C15H13N3O4S2/c1-8(13-14(19)18-15(16)23-13)11-6-7-12(22-11)9-2-4-10(5-3-9)24(17,20)21/h2-7H,1H3,(H2,16,18,19)(H2,17,20,21)/b13-8-
InChIKey
AKFVRSQELXTCFW-JYRVWZFOSA-N
Canonic Smiles
N=C1NC(=O)/C(=C(/c2ccc(o2)c2ccc(cc2)S(=O)(=O)N)\C)/S1
Isomeric Smiles
O=S(=O)(N)c1ccc(cc1)c1oc(cc1)/C(=C/1\SC(=N)NC1=O)/C
Calculated Properties
JChem
Acid pKa
9.971368
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
1.3954691
LogD (pH = 7.4)
1.3944874
Log P
1.395519
Molar Refractivity
102.5375
Polarizability
36.788372
Polar Surface Area
126.25
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.93
LOG S
-3.5
Solubility (Water)
1.15e-01 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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