(E)-4-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]anilino]-4-oxobut-2-enoic acid

Formula:C15H9N3O3F6 Mutagenic:high Tumorigenic:high Reproductive Effective:none (E)-4-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]anilino]-4-oxobut-2-enoic acid is a drug-like molecule.

MolName	(E)-4-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]anilino]-4-oxobut-2-enoic acid
MolecularFormula	C15H9N3O3F6
Smiles	OC(/C=C/C(Nc(cc1)ccc1-n1nc(C(F)(F)F)cc1C(F)(F)F)=O)=O
InChI	InChI=1S/C15H9F6N3O3/c16-14(17,18)10-7-11(15(19,20)21)24(23-10)9-3-1-8(2-4-9)22-12(25)5-6-13(26)27/h1-7H,(H,22,25)(H,26,27)
InChIK	CEPMHWWYSKYITR-UHFFFAOYSA-N
TotalMolweight	393.242
Molweight	393.242
MonoisotopicMass	393.05481
CLogP	1.717
CLogS	-3.084
H Acceptors	6
H Donors	2
TotalSurfaceArea	259.71
Relative PSA	0.26368
PolarSurfaceArea	84.22
Druglikeness	-8.0058
Mutagenic	high
Tumorigenic	high
Reproductive Effective	none
Irritant	none
Nasty Functions
Shape Index	0.55556
Fragments	1
Non HAtoms	27
NonCHAtoms	12
Electronegative Atoms	12
Rotatable Bond	6
Rings Closures	2
Small Rings	2
Aromatic Rings	2
Aromatic Atoms	11
Sp3Atoms	3
Symmetricatoms	6
Amides	1
Aromatic Nitrogens	2
AcidicOxygens	1
StereoCon

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