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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

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.
MolName2-[[(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
MolecularFormulaC37H29N9O14S3
SmilesNc(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
InChIInChI=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)
InChIKOYLKHDXKYAQEGW-UHFFFAOYSA-N
TotalMolweight919.884
Molweight919.884
MonoisotopicMass919.099611
CLogP1.0016
CLogS-4.98
H Acceptors23
H Donors9
TotalSurfaceArea620.68
Relative PSA0.47923
PolarSurfaceArea400.34
Druglikeness-7.7463
Mutagenichigh
Tumorigenichigh
Reproductive Effectivehigh
Irritanthigh
Nasty Functionsazo
Shape Index0.55556
Fragments1
Non HAtoms63
NonCHAtoms26
Electronegative Atoms26
Rotatable Bond14
Rings Closures6
Small Rings6
Aromatic Rings4
Aromatic Atoms24
Sp3Atoms9
Symmetricatoms9
Amides1
Amines1
Aromatic Amines1
AcidicOxygens4
StereoCon

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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