(E)-4-[3-(2,4-dinitrophenoxy)anilino]-4-oxobut-2-enoic acid

Formula:C16H11N3O8 Mutagenic:none Tumorigenic:none Reproductive Effective:none (E)-4-[3-(2,4-dinitrophenoxy)anilino]-4-oxobut-2-enoic acid is not a drug-like molecule.

MolName	(E)-4-[3-(2,4-dinitrophenoxy)anilino]-4-oxobut-2-enoic acid
MolecularFormula	C16H11N3O8
Smiles	[O-][N+](c(cc1)cc([N+]([O-])=O)c1Oc1cc(NC(/C=C/C(O)=O)=O)ccc1)=O
InChI	InChI=1S/C16H11N3O8/c20-15(6-7-16(21)22)17-10-2-1-3-12(8-10)27-14-5-4-11(18(23)24)9-13(14)19(25)26/h1-9H,(H,17,20)(H,21,22)
InChIK	ZPWLTYRXBMPQHA-UHFFFAOYSA-N
TotalMolweight	373.276
Molweight	373.276
MonoisotopicMass	373.054617
CLogP	0.296
CLogS	-4.962
H Acceptors	11
H Donors	2
TotalSurfaceArea	270.17
Relative PSA	0.44964
PolarSurfaceArea	167.27
Druglikeness	-3.92
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions	aromatic nitro
Shape Index	0.59259
Fragments	1
Non HAtoms	27
NonCHAtoms	11
Electronegative Atoms	11
Rotatable Bond	7
Rings Closures	2
Small Rings	2
Aromatic Rings	2
Aromatic Atoms	12
Sp3Atoms	4
Amides	1
AcidicOxygens	3
StereoCon

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