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(3Z)-7-[[5-hydroxy-8-sulfo-7-[(7-sulfonaphthalen-2-yl)diazenyl]naphthalen-2-yl]carbamoylamino]-4-oxo-3-(phenylhydrazinylidene)naphthalene-2-sulfonic acid

Formula:C37H26N6O12S3 Mutagenic:high Tumorigenic:high Reproductive Effective:high (3Z)-7-[[5-hydroxy-8-sulfo-7-[(7-sulfonaphthalen-2-yl)diazenyl]naphthalen-2-yl]carbamoylamino]-4-oxo-3-(phenylhydrazinylidene)naphthalene-2-sulfonic acid is not a drug-like molecule.
MolName(3Z)-7-[[5-hydroxy-8-sulfo-7-[(7-sulfonaphthalen-2-yl)diazenyl]naphthalen-2-yl]carbamoylamino]-4-oxo-3-(phenylhydrazinylidene)naphthalene-2-sulfonic acid
MolecularFormulaC37H26N6O12S3
SmilesOc(c(c1c2)ccc2NC(Nc(cc2)cc(C=C(/C3=N\Nc4ccccc4)S(O)(=O)=O)c2C3=O)=O)cc(/N=N/c2cc3cc(S(O)(=O)=O)ccc3cc2)c1S(O)(=O)=O
InChIInChI=1S/C37H26N6O12S3/c44-32-19-31(42-41-26-8-6-20-7-11-27(56(47,48)49)16-21(20)14-26)36(58(53,54)55)30-18-25(10-13-29(30)32)39-37(46)38-24-9-12-28-22(15-24)17-33(57(50,51)52)34(35(28)45)43-40-23-4-2-1-3-5-23/h1-19,40,44H,(H2,38,39,46)(H,47,48,49)(H,50,5
InChIKOFGVMXZRZPDDNA-UHFFFAOYSA-N
TotalMolweight842.841
Molweight842.841
MonoisotopicMass842.077084
CLogP3.4592
CLogS-8.047
H Acceptors18
H Donors7
TotalSurfaceArea559.96
Relative PSA0.41633
PolarSurfaceArea315.79
Druglikeness-4.228
Mutagenichigh
Tumorigenichigh
Reproductive Effectivehigh
Irritanthigh
Nasty Functionsazo
Shape Index0.5
Fragments1
Non HAtoms58
NonCHAtoms21
Electronegative Atoms21
Rotatable Bond9
Rings Closures7
Small Rings7
Aromatic Rings6
Aromatic Atoms32
Sp3Atoms7
Symmetricatoms5
Amides2
AcidicOxygens3
StereoCon

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