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K C37H25N7O9S Na | Cheminformatics
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potassium;sodium;(3Z)-3-[[4-[[4-[(2Z)-2-[6-[(4-aminobenzoyl)amino]-1-oxo-3-sulfonatonaphthalen-2-ylidene]hydrazinyl]phenyl]carbamoyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylate

Molecular Formula : K.C37H25N7O9S.Na | Mutagenic : high | Tumorigenic : high | Reproductive Effective : none |
potassium;sodium;(3Z)-3-[[4-[[4-[(2Z)-2-[6-[(4-aminobenzoyl)amino]-1-oxo-3-sulfonatonaphthalen-2-ylidene]hydrazinyl]phenyl]carbamoyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylate is not a drug-like molecule.

MolName : potassium;sodium;(3Z)-3-[[4-[[4-[(2Z)-2-[6-[(4-aminobenzoyl)amino]-1-oxo-3-sulfonatonaphthalen-2-ylidene]hydrazinyl]phenyl]carbamoyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylate

MolecularFormula : K.C37H25N7O9S.Na

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.[Na+].[K+]

InChI : InChI=1S/C37H27N7O9S.K.Na/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,51,52,5

InChIK : QVHDGCAAXBBBQV-UHFFFAOYSA-L

TotalMolweight : 805.8

Molweight : 743.712

MonoisotopicMass : 743.143448

CLogP : 1.6619

CLogS : -6.689

H Acceptors : 16

H Donors : 5

TotalSurfaceArea : 534.15

Relative PSA : 0.38654

PolarSurfaceArea : 272.85

Druglikeness : -3.4156

Mutagenic : high

Tumorigenic : high

Reproductive Effective : none

Irritant : none

Nasty Functions : twice activated DB

Shape Index : 0.59259

Fragments : 3

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 - potassium;sodium;(3Z)-3-[[4-[[4-[(2Z)-2-[6-[(4-aminobenzoyl)amino]-1-oxo-3-sulfonatonaphthalen-2-ylidene]hydrazinyl]phenyl]carbamoyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylate
2 - potassium;sodium;(3Z)-3-[[4-[[4-[(2Z)-2-[6-[(4-aminobenzoyl)amino]-1-oxo-3-sulfonatonaphthalen-2-ylidene]hydrazinyl]phenyl]carbamoyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylate
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Request More Details | potassium;sodium;(3Z)-3-[[4-[[4-[(2Z)-2-[6-[(4-aminobenzoyl)amino]-1-oxo-3-sulfonatonaphthalen-2-ylidene]hydrazinyl]phenyl]carbamoyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylate


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