Molecule

ID:107262

General Information
Structure
MolImage
Molecular Formula
C₂₀H₁₄N₂O₇S₂
Molecular Mass
458.46436
Exact Mass
458.0242428
Charge
0
InChI
InChI=1S/C20H14N2O7S2/c23-20-18(31(27,28)29)11-13-10-14(30(24,25)26)8-9-16(13)19(20)22-21-17-7-3-5-12-4-1-2-6-15(12)17/h1-11,23H,(H,24,25,26)(H,27,28,29)
InChIKey
AIOLRLMFOWGSPL-UHFFFAOYSA-N
Canonic Smiles
Oc1c(/N=N/c2cccc3c2cccc3)c2ccc(cc2cc1S(=O)(=O)O)S(=O)(=O)O
Isomeric Smiles
Oc1c(/N=N/c2cccc3c2cccc3)c2c(cc(cc2)S(=O)(=O)O)cc1S(=O)(=O)O
Calculated Properties
JChem
Acid pKa
-2.8834307
H Acceptors
9
H Donor
3
LogD (pH = 5.5)
0.31352416
LogD (pH = 7.4)
0.311753
Log P
0.9594485
Molar Refractivity
116.503296
Polarizability
46.356976
Polar Surface Area
153.69
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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