Molecule

ID:2251

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₀N₂O₅S
Molecular Mass
342.326
Exact Mass
342.03104243
Charge
0
InChI
InChI=1S/C16H10N2O5S/c19-15-9-3-1-2-4-11(9)17-14(15)13-10-7-8(24(21,22)23)5-6-12(10)18-16(13)20/h1-7,17H,(H,18,20)(H,21,22,23)/b14-13-
InChIKey
IHBOEHLUIBMBMY-YPKPFQOOSA-N
Canonic Smiles
O=C1Nc2c(/C/1=C\1/Nc3c(C1=O)cccc3)cc(cc2)S(=O)(=O)O
Isomeric Smiles
OS(=O)(=O)c1ccc2NC(=O)/C(=C/3\Nc4ccccc4C3=O)/c2c1
Calculated Properties
JChem
Acid pKa
-2.075013
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
-0.76891
LogD (pH = 7.4)
-1.1440483
Log P
-0.40878838
Molar Refractivity
89.6179
Polarizability
32.699097
Polar Surface Area
112.57
Rotatable Bonds
1
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.73
LOG S
-3.73
Solubility (Water)
6.39e-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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