Molecule

ID:5751

General Information
Structure
MolImage
Molecular Formula
C₂₀H₁₅N₃O₄S
Molecular Mass
393.4158
Exact Mass
393.07832698
Charge
0
InChI
InChI=1S/C20H15N3O4S/c24-20-17(7-22-15-3-1-13-9-28(25,26)10-14(13)5-15)16-6-12(2-4-18(16)23-20)19-8-21-11-27-19/h1-8,11,22H,9-10H2,(H,23,24)/b17-7-
InChIKey
FTQYGMLRLRXBPT-IDUWFGFVSA-N
Canonic Smiles
O=C1Nc2c(/C/1=C/Nc1ccc3c(c1)CS(=O)(=O)C3)cc(cc2)c1ocnc1
Isomeric Smiles
O=C1Nc2ccc(c3ocnc3)cc2/C/1=C/Nc1cc2CS(=O)(=O)Cc2cc1
Calculated Properties
JChem
Acid pKa
10.931457
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
0.520952
LogD (pH = 7.4)
0.5208383
Log P
0.52095973
Molar Refractivity
107.1303
Polarizability
40.933052
Polar Surface Area
101.3
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.49
LOG S
-3.5
Solubility (Water)
1.23e-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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