Molecule

ID:352

General Information
Structure
Molecular Formula
C₁₃H₁₁N₃O₄S₂
Molecular Mass
337.37414
Exact Mass
337.01909785
Charge
0
InChI
InChI=1S/C13H11N3O4S2/c1-16-10(13(18)15-9-4-2-3-6-14-9)11(17)12-8(5-7-21-12)22(16,19)20/h2-7,18H,1H3,(H,14,15)/b13-10-
InChIKey
WZWYJBNHTWCXIM-RAXLEYEMSA-N
Canonic Smiles
O/C(=C\1/C(=O)c2sccc2S(=O)(=O)N1C)/Nc1ccccn1
Isomeric Smiles
S1(=O)(=O)N(/C(=C(\O)/Nc2ncccc2)/C(=O)c2sccc12)C
Calculated Properties
JChem
Acid pKa
7.2076488
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
1.1378545
LogD (pH = 7.4)
0.8103239
Log P
1.221827
Molar Refractivity
93.0591
Polarizability
31.345459
Polar Surface Area
99.6
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.82
LOG S
-3.09
Solubility (Water)
2.77e-01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
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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