[(E)-[(E)-1-amino-3-[3,5-bis(trifluoromethyl)phenyl]prop-2-enylidene]amino] N-(1,2,2-trichloroethenyl)carbamate

Formula:C14H8N3O2Cl3F6 Mutagenic:high Tumorigenic:low Reproductive Effective:high [(E)-[(E)-1-amino-3-[3,5-bis(trifluoromethyl)phenyl]prop-2-enylidene]amino] N-(1,2,2-trichloroethenyl)carbamate is not a drug-like molecule.

MolName	[(E)-[(E)-1-amino-3-[3,5-bis(trifluoromethyl)phenyl]prop-2-enylidene]amino] N-(1,2,2-trichloroethenyl)carbamate
MolecularFormula	C14H8N3O2Cl3F6
Smiles	N/C(/C=C/c1cc(C(F)(F)F)cc(C(F)(F)F)c1)=N/OC(NC(Cl)=C(Cl)Cl)=O
InChI	InChI=1S/C14H8Cl3F6N3O2/c15-10(16)11(17)25-12(27)28-26-9(24)2-1-6-3-7(13(18,19)20)5-8(4-6)14(21,22)23/h1-5H,(H2,24,26)(H,25,27)
InChIK	LSCMGXNHNNJXME-UHFFFAOYSA-N
TotalMolweight	470.584
Molweight	470.584
MonoisotopicMass	468.958626
CLogP	6.0725
CLogS	-6.959
H Acceptors	5
H Donors	2
TotalSurfaceArea	298.56
Relative PSA	0.20525
PolarSurfaceArea	76.71
Druglikeness	-13.512
Mutagenic	high
Tumorigenic	low
Reproductive Effective	high
Irritant	high
Nasty Functions	1,1-dihalo-alkene; 1,2-dihalo-alkene
Shape Index	0.53571
Fragments	1
Non HAtoms	28
NonCHAtoms	14
Electronegative Atoms	14
Rotatable Bond	7
Rings Closures	1
Small Rings	1
Aromatic Rings	1
Aromatic Atoms	6
Sp3Atoms	3
Symmetricatoms	9
Amides	1
StereoCon

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1 - [(E)-[(E)-1-amino-3-[3,5-bis(trifluoromethyl)phenyl]prop-2-enylidene]amino] N-(1,2,2-trichloroethenyl)carbamate | 2 - [(E)-[(E)-1-amino-3-[3,5-bis(trifluoromethyl)phenyl]prop-2-enylidene]amino] N-(1,2,2-trichloroethenyl)carbamate

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