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

Formula:C28H20N4O14S2 Mutagenic:high Tumorigenic:high Reproductive Effective:none (6Z)-6-[[4-[(E)-2-[4-[(2Z)-2-(2-carboxy-6-hydroxy-4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]hydrazinylidene]-5-hydroxy-3-oxocyclohexa-1,4-diene-1-carboxylic acid is not a drug-like molecule.
MolName(6Z)-6-[[4-[(E)-2-[4-[(2Z)-2-(2-carboxy-6-hydroxy-4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]hydrazinylidene]-5-hydroxy-3-oxocyclohexa-1,4-diene-1-carboxylic acid
MolecularFormulaC28H20N4O14S2
SmilesOC(C(/C(/C(O)=C1)=N/Nc2cc(S(O)(=O)=O)c(/C=C/c(ccc(N/N=C(/C(C(O)=O)=C3)\C(O)=CC3=O)c3)c3S(O)(=O)=O)cc2)=CC1=O)=O
InChIInChI=1S/C28H20N4O14S2/c33-17-9-19(27(37)38)25(21(35)11-17)31-29-15-5-3-13(23(7-15)47(41,42)43)1-2-14-4-6-16(8-24(14)48(44,45)46)30-32-26-20(28(39)40)10-18(34)12-22(26)36/h1-12,29-30,35-36H,(H,37,38)(H,39,40)(H,41,42,43)(H,44,45,46)
InChIKOYZYQPNEFXSLIM-UHFFFAOYSA-N
TotalMolweight700.613
Molweight700.613
MonoisotopicMass700.041746
CLogP0.0818
CLogS-1.206
H Acceptors18
H Donors8
TotalSurfaceArea466.48
Relative PSA0.50133
PolarSurfaceArea323.48
Druglikeness1.4468
Mutagenichigh
Tumorigenichigh
Reproductive Effectivenone
Irritanthigh
Nasty Functionstwice activated DB
Shape Index0.5
Fragments1
Non HAtoms48
NonCHAtoms20
Electronegative Atoms20
Rotatable Bond10
Rings Closures4
Small Rings4
Aromatic Rings2
Aromatic Atoms12
Sp3Atoms8
Symmetricatoms25
AcidicOxygens4
StereoCon

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


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