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(3E)-7-[(4-benzamidobenzoyl)amino]-3-[[4-[(4-hydroperoxysulfinylphenyl)diazenyl]phenyl]hydrazinylidene]-4-oxonaphthalene-2-sulfinoperoxoic acid

Formula:C36H26N6O9S2 Mutagenic:high Tumorigenic:high Reproductive Effective:high (3E)-7-[(4-benzamidobenzoyl)amino]-3-[[4-[(4-hydroperoxysulfinylphenyl)diazenyl]phenyl]hydrazinylidene]-4-oxonaphthalene-2-sulfinoperoxoic acid is not a drug-like molecule.
MolName(3E)-7-[(4-benzamidobenzoyl)amino]-3-[[4-[(4-hydroperoxysulfinylphenyl)diazenyl]phenyl]hydrazinylidene]-4-oxonaphthalene-2-sulfinoperoxoic acid
MolecularFormulaC36H26N6O9S2
SmilesOOS(c(cc1)ccc1/N=N/c(cc1)ccc1N/N=C(/C(S(OO)=O)=Cc1c2ccc(NC(c(cc3)ccc3NC(c3ccccc3)=O)=O)c1)\C2=O)=O
InChIInChI=1S/C36H30N6O9S2/c43-34-31-19-16-29(38-36(45)23-6-8-25(9-7-23)37-35(44)22-4-2-1-3-5-22)20-24(31)21-32(53(49)51-47)33(34)42-41-27-12-10-26(11-13-27)39-40-28-14-17-30(18-15-28)52(48)50-46/h1-21,41,46-47H,52-53H2,(H,37,44)(H,38,45)
InChIKNMNNHSFRLVTJEZ-UHFFFAOYSA-N
TotalMolweight750.767
Molweight750.767
MonoisotopicMass750.120269
CLogP9.4115
CLogS-10.76
H Acceptors15
H Donors5
TotalSurfaceArea535.27
Relative PSA0.37303
PolarSurfaceArea255.86
Druglikeness-0.73478
Mutagenichigh
Tumorigenichigh
Reproductive Effectivehigh
Irritantlow
Nasty Functionsazo; peroxo
Shape Index0.62264
Fragments1
Non HAtoms53
NonCHAtoms17
Electronegative Atoms17
StereoCenters2
Rotatable Bond12
Rings Closures6
Small Rings6
Aromatic Rings5
Aromatic Atoms30
Sp3Atoms6
Symmetricatoms8
Amides2
StereoConunknown chirality

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