4-[[2-anilino-4-(4-nitrophenyl)-1,3-thiazol-3-ium-3-yl]methyl]benzoate

Formula:C23H17N3O4S Mutagenic:none Tumorigenic:none Reproductive Effective:none 4-[[2-anilino-4-(4-nitrophenyl)-1,3-thiazol-3-ium-3-yl]methyl]benzoate is a drug-like molecule.

MolName	4-[[2-anilino-4-(4-nitrophenyl)-1,3-thiazol-3-ium-3-yl]methyl]benzoate
MolecularFormula	C23H17N3O4S
Smiles	[O-]C(c1ccc(C[n+]2c(Nc3ccccc3)scc2-c(cc2)ccc2[N+]([O-])=O)cc1)=O
InChI	InChI=1S/C23H17N3O4S/c27-22(28)18-8-6-16(7-9-18)14-25-21(17-10-12-20(13-11-17)26(29)30)15-31-23(25)24-19-4-2-1-3-5-19/h1-13,15H,14H2,(H,27,28)
InChIK	KWYMJLDEXRIOFG-UHFFFAOYSA-N
TotalMolweight	431.471
Molweight	431.471
MonoisotopicMass	431.093977
CLogP	-1.5131
CLogS	-5.631
H Acceptors	7
H Donors	1
TotalSurfaceArea	319.95
Relative PSA	0.28855
PolarSurfaceArea	130.1
Druglikeness	-4.8586
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions	tert. immonium; aromatic nitro
Shape Index	0.48387
Fragments	1
Non HAtoms	31
NonCHAtoms	8
Electronegative Atoms	8
Rotatable Bond	7
Rings Closures	4
Small Rings	4
Aromatic Rings	4
Aromatic Atoms	23
Sp3Atoms	3
Symmetricatoms	6
Aromatic Nitrogens	1
AcidicOxygens	2
StereoCon

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