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2-[3-sulfonato-4-[(E)-2-[2-sulfonato-4-(6-sulfonatobenzo[e]benzotriazol-2-yl)phenyl]ethenyl]phenyl]benzo[e]benzotriazole-5-sulfonate

Formula:C34H18N6O12S4 Mutagenic:high Tumorigenic:high Reproductive Effective:none 2-[3-sulfonato-4-[(E)-2-[2-sulfonato-4-(6-sulfonatobenzo[e]benzotriazol-2-yl)phenyl]ethenyl]phenyl]benzo[e]benzotriazole-5-sulfonate is not a drug-like molecule.
MolName2-[3-sulfonato-4-[(E)-2-[2-sulfonato-4-(6-sulfonatobenzo[e]benzotriazol-2-yl)phenyl]ethenyl]phenyl]benzo[e]benzotriazole-5-sulfonate
MolecularFormulaC34H18N6O12S4
Smiles[O-]S(c1cccc2c1ccc1nn(-c3cc(S([O-])(=O)=O)c(/C=C/c(ccc(-n4nc5c(cccc6)c6c(S([O-])(=O)=O)cc5n4)c4)c4S([O-])(=O)=O)cc3)nc12)(=O)=O
InChIInChI=1S/C34H22N6O12S4/c41-53(42,43)29-7-3-6-26-24(29)14-15-27-33(26)37-39(35-27)21-12-10-19(30(16-21)54(44,45)46)8-9-20-11-13-22(17-31(20)55(47,48)49)40-36-28-18-32(56(50,51)52)23-4-1-2-5-25(23)34(28)38-40/h1-18H,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50
InChIKGXOZHJXWRMCPJG-UHFFFAOYSA-J
TotalMolweight830.811
Molweight830.811
MonoisotopicMass829.986554
CLogP-6.2996
CLogS-3.23
H Acceptors18
TotalSurfaceArea535.32
Relative PSA0.42789
PolarSurfaceArea323.74
Druglikeness-6.1482
Mutagenichigh
Tumorigenichigh
Reproductive Effectivenone
Irritanthigh
Nasty Functions
Shape Index0.44643
Fragments1
Non HAtoms56
NonCHAtoms22
Electronegative Atoms22
Rotatable Bond8
Rings Closures8
Small Rings8
Aromatic Rings8
Aromatic Atoms38
Sp3Atoms8
Symmetricatoms4
Aromatic Nitrogens6
AcidicOxygens4
StereoCon

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