5-[[3-[(E)-2-(1H-benzimidazol-2-yl)ethenyl]phenyl]diazenyl]naphthalene-1,3,6-trisulfonic acid

Formula:C25H18N4O9S3 Mutagenic:high Tumorigenic:high Reproductive Effective:high 5-[[3-[(E)-2-(1H-benzimidazol-2-yl)ethenyl]phenyl]diazenyl]naphthalene-1,3,6-trisulfonic acid is not a drug-like molecule.

MolName	5-[[3-[(E)-2-(1H-benzimidazol-2-yl)ethenyl]phenyl]diazenyl]naphthalene-1,3,6-trisulfonic acid
MolecularFormula	C25H18N4O9S3
Smiles	OS(c(cc(c1ccc2S(O)(=O)=O)S(O)(=O)=O)cc1c2/N=N/c1cc(/C=C/c2nc(cccc3)c3[nH]2)ccc1)(=O)=O
InChI	InChI=1S/C25H18N4O9S3/c30-39(31,32)17-13-19-18(23(14-17)41(36,37)38)9-10-22(40(33,34)35)25(19)29-28-16-5-3-4-15(12-16)8-11-24-26-20-6-1-2-7-21(20)27-24/h1-14H,(H,26,27)(H,30,31,32)(H,33,34,35)(H,36,37,38)
InChIK	BLIYGIDMNCXDBM-UHFFFAOYSA-N
TotalMolweight	614.635
Molweight	614.635
MonoisotopicMass	614.023591
CLogP	-0.106
CLogS	-3.163
H Acceptors	13
H Donors	4
TotalSurfaceArea	404.62
Relative PSA	0.42761
PolarSurfaceArea	241.65
Druglikeness	-4.8263
Mutagenic	high
Tumorigenic	high
Reproductive Effective	high
Irritant	low
Nasty Functions	azo
Shape Index	0.43902
Fragments	1
Non HAtoms	41
NonCHAtoms	16
Electronegative Atoms	16
Rotatable Bond	7
Rings Closures	5
Small Rings	5
Aromatic Rings	5
Aromatic Atoms	25
Sp3Atoms	6
Symmetricatoms	3
Aromatic Nitrogens	2
BasicNitrogens	1
AcidicOxygens	3
StereoCon

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