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4-[[4-[(2Z)-2-(6-anilino-1-oxo-3-sulfonaphthalen-2-ylidene)hydrazinyl]naphthalen-1-yl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid

Formula:C36H25N5O11S3 Mutagenic:high Tumorigenic:high Reproductive Effective:high 4-[[4-[(2Z)-2-(6-anilino-1-oxo-3-sulfonaphthalen-2-ylidene)hydrazinyl]naphthalen-1-yl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid is not a drug-like molecule.
MolName4-[[4-[(2Z)-2-(6-anilino-1-oxo-3-sulfonaphthalen-2-ylidene)hydrazinyl]naphthalen-1-yl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid
MolecularFormulaC36H25N5O11S3
SmilesOc1c2c(/N=N/c(c3ccccc33)ccc3N/N=C(\C(S(O)(=O)=O)=Cc3c4ccc(Nc5ccccc5)c3)/C4=O)cc(S(O)(=O)=O)cc2cc(S(O)(=O)=O)c1
InChIInChI=1S/C36H25N5O11S3/c42-32-19-25(54(47,48)49)16-21-15-24(53(44,45)46)18-31(34(21)32)40-38-29-12-13-30(28-9-5-4-8-27(28)29)39-41-35-33(55(50,51)52)17-20-14-23(10-11-26(20)36(35)43)37-22-6-2-1-3-7-22/h1-19,37,39,42H,(H,44,45,46)(H,47,48,49)(H,50,51,52)
InChIKQKZFTMLYRNJWPN-UHFFFAOYSA-N
TotalMolweight799.817
Molweight799.817
MonoisotopicMass799.07127
CLogP3.8482
CLogS-7.597
H Acceptors16
H Donors6
TotalSurfaceArea530.75
Relative PSA0.39309
PolarSurfaceArea286.69
Druglikeness-6.2768
Mutagenichigh
Tumorigenichigh
Reproductive Effectivehigh
Irritanthigh
Nasty Functionsazo
Shape Index0.47273
Fragments1
Non HAtoms55
NonCHAtoms19
Electronegative Atoms19
Rotatable Bond9
Rings Closures7
Small Rings7
Aromatic Rings6
Aromatic Atoms32
Sp3Atoms7
Symmetricatoms5
Amines1
Aromatic Amines1
AcidicOxygens3
StereoCon

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