(E)-4-[2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylanilino]-4-oxobut-2-enoic acid

Formula:C17H11N2O5F3S Mutagenic:none Tumorigenic:none Reproductive Effective:none (E)-4-[2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylanilino]-4-oxobut-2-enoic acid is a drug-like molecule.

MolName	(E)-4-[2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylanilino]-4-oxobut-2-enoic acid
MolecularFormula	C17H11N2O5F3S
Smiles	[O-][N+](c(cc(C(F)(F)F)cc1)c1Sc(cccc1)c1NC(/C=C/C(O)=O)=O)=O
InChI	InChI=1S/C17H11F3N2O5S/c18-17(19,20)10-5-6-14(12(9-10)22(26)27)28-13-4-2-1-3-11(13)21-15(23)7-8-16(24)25/h1-9H,(H,21,23)(H,24,25)
InChIK	XWYXCTQTRAWGGD-UHFFFAOYSA-N
TotalMolweight	412.343
Molweight	412.343
MonoisotopicMass	412.034077
CLogP	2.4914
CLogS	-4.769
H Acceptors	7
H Donors	2
TotalSurfaceArea	283.45
Relative PSA	0.34768
PolarSurfaceArea	137.52
Druglikeness	-10.751
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions	aromatic nitro
Shape Index	0.53571
Fragments	1
Non HAtoms	28
NonCHAtoms	11
Electronegative Atoms	11
Rotatable Bond	7
Rings Closures	2
Small Rings	2
Aromatic Rings	2
Aromatic Atoms	12
Sp3Atoms	4
Symmetricatoms	2
Amides	1
AcidicOxygens	2
StereoCon

Click to Load Molecule:

1 - (E)-4-[2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylanilino]-4-oxobut-2-enoic acid | 2 - (E)-4-[2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylanilino]-4-oxobut-2-enoic acid

Request More Details | (E)-4-[2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylanilino]-4-oxobut-2-enoic acid

SKU	Product Name	Product Unit	Qty	Supplier Email

User Name
User Email
Additional Comments