2-[(E)-2-bromo-2-(4-nitro-2-sulfophenyl)ethenyl]-5-nitrobenzenesulfonic acid

Formula:C14H9N2O10BrS2 Mutagenic:none Tumorigenic:none Reproductive Effective:high 2-[(E)-2-bromo-2-(4-nitro-2-sulfophenyl)ethenyl]-5-nitrobenzenesulfonic acid is not a drug-like molecule.

MolName	2-[(E)-2-bromo-2-(4-nitro-2-sulfophenyl)ethenyl]-5-nitrobenzenesulfonic acid
MolecularFormula	C14H9N2O10BrS2
Smiles	[O-][N+](c1cc(S(O)(=O)=O)c(/C=C(\c(ccc([N+]([O-])=O)c2)c2S(O)(=O)=O)/Br)cc1)=O
InChI	InChI=1S/C14H9BrN2O10S2/c15-12(11-4-3-10(17(20)21)7-14(11)29(25,26)27)5-8-1-2-9(16(18)19)6-13(8)28(22,23)24/h1-7H,(H,22,23,24)(H,25,26,27)
InChIK	GKZGDBPAYJJFFF-UHFFFAOYSA-N
TotalMolweight	509.265
Molweight	509.265
MonoisotopicMass	507.888199
CLogP	-2.0255
CLogS	-1.175
H Acceptors	12
H Donors	2
TotalSurfaceArea	293.56
Relative PSA	0.49121
PolarSurfaceArea	217.14
Druglikeness	-13.974
Mutagenic	none
Tumorigenic	none
Reproductive Effective	high
Irritant	low
Nasty Functions	aromatic nitro
Shape Index	0.48276
Fragments	1
Non HAtoms	29
NonCHAtoms	15
Electronegative Atoms	15
Rotatable Bond	6
Rings Closures	2
Small Rings	2
Aromatic Rings	2
Aromatic Atoms	12
Sp3Atoms	6
Symmetricatoms	2
AcidicOxygens	4
StereoCon

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