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8-amino-7-[[4-[(E)-2-[4-[(8-amino-5-sulfoquinolin-7-yl)diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]diazenyl]quinoline-5-sulfonic acid

Formula:C32H24N8O12S4 Mutagenic:high Tumorigenic:high Reproductive Effective:high 8-amino-7-[[4-[(E)-2-[4-[(8-amino-5-sulfoquinolin-7-yl)diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]diazenyl]quinoline-5-sulfonic acid is not a drug-like molecule.
MolName8-amino-7-[[4-[(E)-2-[4-[(8-amino-5-sulfoquinolin-7-yl)diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]diazenyl]quinoline-5-sulfonic acid
MolecularFormulaC32H24N8O12S4
SmilesNc(c1ncccc1c(S(O)(=O)=O)c1)c1/N=N/c1cc(S(O)(=O)=O)c(/C=C/c(ccc(/N=N/c(cc(c2cccnc22)S(O)(=O)=O)c2N)c2)c2S(O)(=O)=O)cc1
InChIInChI=1S/C32H24N8O12S4/c33-29-23(15-27(55(47,48)49)21-3-1-11-35-31(21)29)39-37-19-9-7-17(25(13-19)53(41,42)43)5-6-18-8-10-20(14-26(18)54(44,45)46)38-40-24-16-28(56(50,51)52)22-4-2-12-36-32(22)30(24)34/h1-16H,33-34H2,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,
InChIKWDTNICCEZIIFHJ-UHFFFAOYSA-N
TotalMolweight840.851
Molweight840.851
MonoisotopicMass840.039652
CLogP-1.3688
CLogS-4.724
H Acceptors20
H Donors6
TotalSurfaceArea548.56
Relative PSA0.48352
PolarSurfaceArea378.26
Druglikeness-7.2724
Mutagenichigh
Tumorigenichigh
Reproductive Effectivehigh
Irritanthigh
Nasty Functionsazo
Shape Index0.46429
Fragments1
Non HAtoms56
NonCHAtoms24
Electronegative Atoms24
Rotatable Bond10
Rings Closures6
Small Rings6
Aromatic Rings6
Aromatic Atoms32
Sp3Atoms10
Symmetricatoms30
Amines2
Aromatic Amines2
Aromatic Nitrogens2
AcidicOxygens4
StereoCon

Request More Details | 8-amino-7-[[4-[(E)-2-[4-[(8-amino-5-sulfoquinolin-7-yl)diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]diazenyl]quinoline-5-sulfonic acid


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