Molecule

ID:70544

General Information
Structure
Molecular Formula
C₂₁H₁₆N₂O₉S₂
Molecular Mass
504.48974
Exact Mass
504.0297221
Charge
0
InChI
InChI=1S/C21H16N2O9S2/c24-19-9-15(33(27,28)29)7-11-5-13(1-3-17(11)19)22-21(26)23-14-2-4-18-12(6-14)8-16(10-20(18)25)34(30,31)32/h1-10,24-25H,(H2,22,23,26)(H,27,28,29)(H,30,31,32)
InChIKey
PCGISRHGYLRXSR-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1ccc2c(c1)cc(cc2O)S(=O)(=O)O)Nc1ccc2c(c1)cc(cc2O)S(=O)(=O)O
Isomeric Smiles
C(=O)(Nc1ccc2c(cc(cc2c1)S(=O)(=O)O)O)Nc1ccc2c(cc(cc2c1)S(=O)(=O)O)O
Calculated Properties
JChem
Acid pKa
-2.401805
H Acceptors
9
H Donor
6
LogD (pH = 5.5)
-1.9011505
LogD (pH = 7.4)
-1.9506168
Log P
2.8522913
Molar Refractivity
124.16
Polarizability
49.52634
Polar Surface Area
190.33
Rotatable Bonds
4
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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