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(3E)-3-[[4-[(E)-2-[4-[(2E)-2-(3-carboxy-4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid

Formula:C28H20N4O12S2 Mutagenic:high Tumorigenic:high Reproductive Effective:none (3E)-3-[[4-[(E)-2-[4-[(2E)-2-(3-carboxy-4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid is not a drug-like molecule.
MolName(3E)-3-[[4-[(E)-2-[4-[(2E)-2-(3-carboxy-4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid
MolecularFormulaC28H20N4O12S2
SmilesOC(C(C(C=C1)=O)=C/C1=N/Nc1cc(S(O)(=O)=O)c(/C=C/c(ccc(N/N=C(\C=C2)/C=C(C(O)=O)C2=O)c2)c2S(O)(=O)=O)cc1)=O
InChIInChI=1S/C28H20N4O12S2/c33-23-9-7-17(11-21(23)27(35)36)29-31-19-5-3-15(25(13-19)45(39,40)41)1-2-16-4-6-20(14-26(16)46(42,43)44)32-30-18-8-10-24(34)22(12-18)28(37)38/h1-14,31-32H,(H,35,36)(H,37,38)(H,39,40,41)(H,42,43,44)
InChIKJJLBOYHPMBLKCQ-UHFFFAOYSA-N
TotalMolweight668.615
Molweight668.615
MonoisotopicMass668.051916
CLogP1.0814
CLogS-1.344
H Acceptors16
H Donors6
TotalSurfaceArea457.36
Relative PSA0.45404
PolarSurfaceArea283.02
Druglikeness0.25252
Mutagenichigh
Tumorigenichigh
Reproductive Effectivenone
Irritanthigh
Nasty Functionstwice activated DB
Shape Index0.52174
Fragments1
Non HAtoms46
NonCHAtoms18
Electronegative Atoms18
Rotatable Bond10
Rings Closures4
Small Rings4
Aromatic Rings2
Aromatic Atoms12
Sp3Atoms6
Symmetricatoms24
AcidicOxygens4
StereoCon

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