Molecule

ID:5211

General Information
Structure
MolImage
Molecular Formula
C₁₉H₁₅N₅O₃S₂
Molecular Mass
425.4841
Exact Mass
425.06163137
Charge
0
InChI
InChI=1S/C19H15N5O3S2/c25-19(21-14-9-11-20-12-10-14)17(13-5-2-1-3-6-13)24-29(26,27)16-8-4-7-15-18(16)23-28-22-15/h1-12,17,24H,(H,20,21,25)/t17-/m0/s1
InChIKey
ADRNPUSZBRQDBG-KRWDZBQOSA-N
Canonic Smiles
O=C([C@H](c1ccccc1)NS(=O)(=O)c1cccc2c1nsn2)Nc1ccncc1
Isomeric Smiles
O=C(Nc1ccncc1)[C@@H](NS(=O)(=O)c1cccc2nsnc12)c1ccccc1
Calculated Properties
JChem
Acid pKa
7.635871
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
2.2640905
LogD (pH = 7.4)
2.398742
Log P
2.5776238
Molar Refractivity
110.1579
Polarizability
43.273006
Polar Surface Area
113.94
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.97
LOG S
-4.27
Solubility (Water)
2.26e-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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