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C30H22N6O8S | Cheminformatics
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(3Z)-3-[[4-[[4-[(2Z)-2-(7-amino-1-oxo-3-sulfonaphthalen-2-ylidene)hydrazinyl]phenyl]carbamoyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid

Molecular Formula : C30H22N6O8S | Mutagenic : high | Tumorigenic : high | Reproductive Effective : none |
(3Z)-3-[[4-[[4-[(2Z)-2-(7-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-(7-amino-1-oxo-3-sulfonaphthalen-2-ylidene)hydrazinyl]phenyl]carbamoyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid

MolecularFormula : C30H22N6O8S

Smiles : Nc(cc1)cc(C(/C2=N/Nc(cc3)ccc3NC(c(cc3)ccc3N/N=C(/C=C3)\C=C(C(O)=O)C3=O)=O)=O)c1C=C2S(O)(=O)=O

InChI : InChI=1S/C30H22N6O8S/c31-18-4-1-17-13-26(45(42,43)44)27(28(38)23(17)14-18)36-34-21-9-7-19(8-10-21)32-29(39)16-2-5-20(6-3-16)33-35-22-11-12-25(37)24(15-22)30(40)41/h1-15,33-34H,31H2,(H,32,39)(H,40,41)(H,42,43,44)

InChIK : DQGZMGJMWPGFBS-UHFFFAOYSA-N

TotalMolweight : 626.605

Molweight : 626.605

MonoisotopicMass : 626.121984

CLogP : 3.838

CLogS : -5.177

H Acceptors : 14

H Donors : 6

TotalSurfaceArea : 442.82

Relative PSA : 0.4056

PolarSurfaceArea : 238.09

Druglikeness : 0.065404

Mutagenic : high

Tumorigenic : high

Reproductive Effective : none

Irritant : high

Nasty Functions : twice activated DB

Shape Index : 0.55556

Fragments : 1

Non HAtoms : 45

NonCHAtoms : 15

Electronegative Atoms : 15

Rotatable Bond : 8

Rings Closures : 5

Small Rings : 5

Aromatic Rings : 3

Aromatic Atoms : 18

Sp3Atoms : 3

Symmetricatoms : 5

Amides : 1

Amines : 1

Aromatic Amines : 1

AcidicOxygens : 2

StereoCon :

Click to Load Molecule:
1 - (3Z)-3-[[4-[[4-[(2Z)-2-(7-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-(7-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-(7-amino-1-oxo-3-sulfonaphthalen-2-ylidene)hydrazinyl]phenyl]carbamoyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid


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