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C37H27N7O9S | Cheminformatics
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(3Z)-3-[[4-[[4-[(2Z)-2-[6-[(4-aminobenzoyl)amino]-1-oxo-3-sulfonaphthalen-2-ylidene]hydrazinyl]phenyl]carbamoyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid

Molecular Formula : C37H27N7O9S | Mutagenic : high | Tumorigenic : high | Reproductive Effective : none |
(3Z)-3-[[4-[[4-[(2Z)-2-[6-[(4-aminobenzoyl)amino]-1-oxo-3-sulfonaphthalen-2-ylidene]hydrazinyl]phenyl]carbamoyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid is not a drug-like molecule.

MolName : (3Z)-3-[[4-[[4-[(2Z)-2-[6-[(4-aminobenzoyl)amino]-1-oxo-3-sulfonaphthalen-2-ylidene]hydrazinyl]phenyl]carbamoyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid

MolecularFormula : C37H27N7O9S

Smiles : Nc(cc1)ccc1C(Nc(cc1)cc(C=C(/C2=N\Nc(cc3)ccc3NC(c(cc3)ccc3N/N=C(/C=C3)\C=C(C(O)=O)C3=O)=O)S(O)(=O)=O)c1C2=O)=O

InChI : InChI=1S/C37H27N7O9S/c38-23-5-1-20(2-6-23)36(48)40-27-13-15-29-22(17-27)18-32(54(51,52)53)33(34(29)46)44-42-26-11-9-24(10-12-26)39-35(47)21-3-7-25(8-4-21)41-43-28-14-16-31(45)30(19-28)37(49)50/h1-19,41-42H,38H2,(H,39,47)(H,40,48)(H,49,50)(H,51,52,53)

InChIK : JSZCXAHDICJLQH-UHFFFAOYSA-N

TotalMolweight : 745.727

Molweight : 745.727

MonoisotopicMass : 745.159098

CLogP : 4.9855

CLogS : -6.689

H Acceptors : 16

H Donors : 7

TotalSurfaceArea : 531.79

Relative PSA : 0.38382

PolarSurfaceArea : 267.19

Druglikeness : 0.63287

Mutagenic : high

Tumorigenic : high

Reproductive Effective : none

Irritant : high

Nasty Functions : twice activated DB

Shape Index : 0.59259

Fragments : 1

Non HAtoms : 54

NonCHAtoms : 17

Electronegative Atoms : 17

Rotatable Bond : 10

Rings Closures : 6

Small Rings : 6

Aromatic Rings : 4

Aromatic Atoms : 24

Sp3Atoms : 3

Symmetricatoms : 7

Amides : 2

Amines : 1

Aromatic Amines : 1

AcidicOxygens : 2

StereoCon :

Click to Load Molecule:
1 - (3Z)-3-[[4-[[4-[(2Z)-2-[6-[(4-aminobenzoyl)amino]-1-oxo-3-sulfonaphthalen-2-ylidene]hydrazinyl]phenyl]carbamoyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid
2 - (3Z)-3-[[4-[[4-[(2Z)-2-[6-[(4-aminobenzoyl)amino]-1-oxo-3-sulfonaphthalen-2-ylidene]hydrazinyl]phenyl]carbamoyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid
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Request More Details | (3Z)-3-[[4-[[4-[(2Z)-2-[6-[(4-aminobenzoyl)amino]-1-oxo-3-sulfonaphthalen-2-ylidene]hydrazinyl]phenyl]carbamoyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid


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