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C37H29N9O14S3 | Cheminformatics
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2-[[(4E)-4-[[4-[[4-[[(7Z)-1-amino-8-oxo-3,6-disulfo-7-[(4-sulfophenyl)hydrazinylidene]naphthalen-2-yl]diazenyl]benzoyl]amino]phenyl]hydrazinylidene]-3-oxocyclohexa-1,5-dien-1-yl]amino]acetic acid

Molecular Formula : C37H29N9O14S3 | Mutagenic : high | Tumorigenic : high | Reproductive Effective : high |
2-[[(4E)-4-[[4-[[4-[[(7Z)-1-amino-8-oxo-3,6-disulfo-7-[(4-sulfophenyl)hydrazinylidene]naphthalen-2-yl]diazenyl]benzoyl]amino]phenyl]hydrazinylidene]-3-oxocyclohexa-1,5-dien-1-yl]amino]acetic acid is not a drug-like molecule.

MolName : 2-[[(4E)-4-[[4-[[4-[[(7Z)-1-amino-8-oxo-3,6-disulfo-7-[(4-sulfophenyl)hydrazinylidene]naphthalen-2-yl]diazenyl]benzoyl]amino]phenyl]hydrazinylidene]-3-oxocyclohexa-1,5-dien-1-yl]amino]acetic acid

MolecularFormula : C37H29N9O14S3

Smiles : Nc(c(C(/C1=N/Nc(cc2)ccc2S(O)(=O)=O)=O)c(cc2S(O)(=O)=O)C=C1S(O)(=O)=O)c2/N=N/c(cc1)ccc1C(Nc(cc1)ccc1N/N=C(\C=CC(NCC(O)=O)=C1)/C1=O)=O

InChI : InChI=1S/C37H29N9O14S3/c38-33-32-20(16-30(63(58,59)60)35(36(32)50)46-43-24-9-12-26(13-10-24)61(52,53)54)15-29(62(55,56)57)34(33)45-42-22-3-1-19(2-4-22)37(51)40-21-5-7-23(8-6-21)41-44-27-14-11-25(17-28(27)47)39-18-31(48)49/h1-17,39,41,43H,18,38H2,(H,40,51)

InChIK : OYLKHDXKYAQEGW-UHFFFAOYSA-N

TotalMolweight : 919.884

Molweight : 919.884

MonoisotopicMass : 919.099611

CLogP : 1.0016

CLogS : -4.98

H Acceptors : 23

H Donors : 9

TotalSurfaceArea : 620.68

Relative PSA : 0.47923

PolarSurfaceArea : 400.34

Druglikeness : -7.7463

Mutagenic : high

Tumorigenic : high

Reproductive Effective : high

Irritant : high

Nasty Functions : azo

Shape Index : 0.55556

Fragments : 1

Non HAtoms : 63

NonCHAtoms : 26

Electronegative Atoms : 26

Rotatable Bond : 14

Rings Closures : 6

Small Rings : 6

Aromatic Rings : 4

Aromatic Atoms : 24

Sp3Atoms : 9

Symmetricatoms : 9

Amides : 1

Amines : 1

Aromatic Amines : 1

AcidicOxygens : 4

StereoCon :

Click to Load Molecule:
1 - 2-[[(4E)-4-[[4-[[4-[[(7Z)-1-amino-8-oxo-3,6-disulfo-7-[(4-sulfophenyl)hydrazinylidene]naphthalen-2-yl]diazenyl]benzoyl]amino]phenyl]hydrazinylidene]-3-oxocyclohexa-1,5-dien-1-yl]amino]acetic acid
2 - 2-[[(4E)-4-[[4-[[4-[[(7Z)-1-amino-8-oxo-3,6-disulfo-7-[(4-sulfophenyl)hydrazinylidene]naphthalen-2-yl]diazenyl]benzoyl]amino]phenyl]hydrazinylidene]-3-oxocyclohexa-1,5-dien-1-yl]amino]acetic acid
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Request More Details | 2-[[(4E)-4-[[4-[[4-[[(7Z)-1-amino-8-oxo-3,6-disulfo-7-[(4-sulfophenyl)hydrazinylidene]naphthalen-2-yl]diazenyl]benzoyl]amino]phenyl]hydrazinylidene]-3-oxocyclohexa-1,5-dien-1-yl]amino]acetic acid


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