Molecule

ID:352

General Information
Structure
MolImage
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
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation