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5-[(2Z)-2-[5-(dihydroxymethylidene)-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]-2-[(E)-2-[4-[(2Z)-2-[5-(dihydroxymethylidene)-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid

Formula:C28H20N4O14S2 Mutagenic:high Tumorigenic:high Reproductive Effective:none 5-[(2Z)-2-[5-(dihydroxymethylidene)-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]-2-[(E)-2-[4-[(2Z)-2-[5-(dihydroxymethylidene)-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid is not a drug-like molecule.
MolName5-[(2Z)-2-[5-(dihydroxymethylidene)-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]-2-[(E)-2-[4-[(2Z)-2-[5-(dihydroxymethylidene)-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid
MolecularFormulaC28H20N4O14S2
SmilesOC(O)=C(C(C=C/C1=N/Nc2cc(S(O)(=O)=O)c(/C=C/c(ccc(N/N=C(/C=CC(C3=C(O)O)=O)\C3=O)c3)c3S(O)(=O)=O)cc2)=O)C1=O
InChIInChI=1S/C28H20N4O14S2/c33-19-9-7-17(25(35)23(19)27(37)38)31-29-15-5-3-13(21(11-15)47(41,42)43)1-2-14-4-6-16(12-22(14)48(44,45)46)30-32-18-8-10-20(34)24(26(18)36)28(39)40/h1-12,29-30,37-40H,(H,41,42,43)(H,44,45,46)
InChIKAVRSUPMUSYEXRQ-UHFFFAOYSA-N
TotalMolweight700.613
Molweight700.613
MonoisotopicMass700.041746
CLogP0.4052
CLogS-3.57
H Acceptors18
H Donors8
TotalSurfaceArea466.48
Relative PSA0.50133
PolarSurfaceArea323.48
Druglikeness1.0834
Mutagenichigh
Tumorigenichigh
Reproductive Effectivenone
Irritanthigh
Nasty Functionspolar activated DB; twice activated DB
Shape Index0.5
Fragments1
Non HAtoms48
NonCHAtoms20
Electronegative Atoms20
Rotatable Bond8
Rings Closures4
Small Rings4
Aromatic Rings2
Aromatic Atoms12
Sp3Atoms8
Symmetricatoms26
AcidicOxygens2
StereoCon

Request More Details | 5-[(2Z)-2-[5-(dihydroxymethylidene)-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]-2-[(E)-2-[4-[(2Z)-2-[5-(dihydroxymethylidene)-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid


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