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(3E)-3-[[4-[4-[[2,4-diamino-5-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]phenyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid

Formula:C31H24N8O6S Mutagenic:high Tumorigenic:high Reproductive Effective:high (3E)-3-[[4-[4-[[2,4-diamino-5-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]phenyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid is not a drug-like molecule.
MolName(3E)-3-[[4-[4-[[2,4-diamino-5-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]phenyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid
MolecularFormulaC31H24N8O6S
SmilesNc(c(/N=N/c(cc1)ccc1-c(cc1)ccc1N/N=C(\C=C1)/C=C(C(O)=O)C1=O)c1)cc(N)c1/N=N/c(cc1)ccc1S(O)(=O)=O
InChIInChI=1S/C31H24N8O6S/c32-26-16-27(33)29(39-36-22-9-12-24(13-10-22)46(43,44)45)17-28(26)38-35-21-7-3-19(4-8-21)18-1-5-20(6-2-18)34-37-23-11-14-30(40)25(15-23)31(41)42/h1-17,34H,32-33H2,(H,41,42)(H,43,44,45)
InChIKDGEMYIALEUAEPJ-UHFFFAOYSA-N
TotalMolweight636.648
Molweight636.648
MonoisotopicMass636.153952
CLogP4.976
CLogS-7.634
H Acceptors14
H Donors5
TotalSurfaceArea464.54
Relative PSA0.38836
PolarSurfaceArea242.99
Druglikeness-14.933
Mutagenichigh
Tumorigenichigh
Reproductive Effectivehigh
Irritanthigh
Nasty Functionstwice activated DB; 1,3-diamino-aryl; azo
Shape Index0.6087
Fragments1
Non HAtoms46
NonCHAtoms15
Electronegative Atoms15
Rotatable Bond9
Rings Closures5
Small Rings5
Aromatic Rings4
Aromatic Atoms24
Sp3Atoms3
Symmetricatoms7
Amines2
Aromatic Amines2
AcidicOxygens2
StereoCon

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