Molecule

ID:130463

General Information
Structure
MolImage
Molecular Formula
C₄₄H₃₀N₄O₁₂S₄
Molecular Mass
934.9886
Exact Mass
934.07430642
Charge
0
InChI
InChI=1S/C44H30N4O12S4/c49-61(50,51)29-9-1-25(2-10-29)41-33-17-19-35(45-33)42(26-3-11-30(12-4-26)62(52,53)54)37-21-23-39(47-37)44(28-7-15-32(16-8-28)64(58,59)60)40-24-22-38(48-40)43(36-20-18-34(41)46-36)27-5-13-31(14-6-27)63(55,56)57/h1-24,45-46H,(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-
InChIKey
YAVMDSYMZGJNES-LWQDQPMZSA-N
Canonic Smiles
OS(=O)(=O)c1ccc(cc1)/C/1=C/2\C=CC(=N2)/C(=c\2/cc/c(=C(/c3[nH]c(/C(=C/4\N=C1C=C4)/c1ccc(cc1)S(=O)(=O)O)cc3)\c1ccc(cc1)S(=O)(=O)O)/[nH]2)/c1ccc(cc1)S(=O)(=O)O
Isomeric Smiles
c1cc(ccc1/C/1=c/2\cc/c(=C(/c3ccc([nH]3)/C(=C\3/C=CC(=N3)/C(=C\3/C=CC1=N3)/c1ccc(cc1)S(=O)(=O)O)/c1ccc(cc1)S(=O)(=O)O)\c1ccc(cc1)S(=O)(=O)O)/[nH]2)S(=O)(=O)O
Calculated Properties
JChem
Acid pKa
-1.6782366
H Acceptors
14
H Donor
6
LogD (pH = 5.5)
-1.6507255
LogD (pH = 7.4)
-1.5623059
Log P
-2.216941
Molar Refractivity
235.4914
Polarizability
102.918564
Polar Surface Area
274.84
Rotatable Bonds
8
Lipinski's Rule of Five
false
Data Source
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Names and Identifiers
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Registration numbers
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Properties
No Data Available
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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