2-[2-[(E)-[1-(3,4-dichlorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]phenoxy]acetonitrile

Formula:C18H11N3O3Cl2 Mutagenic:none Tumorigenic:none Reproductive Effective:high 2-[2-[(E)-[1-(3,4-dichlorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]phenoxy]acetonitrile is a drug-like molecule.

MolName	2-[2-[(E)-[1-(3,4-dichlorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]phenoxy]acetonitrile
MolecularFormula	C18H11N3O3Cl2
Smiles	N#CCOc1c(/C=C(\C(NN2c(cc3)cc(Cl)c3Cl)=O)/C2=O)cccc1
InChI	InChI=1S/C18H11Cl2N3O3/c19-14-6-5-12(10-15(14)20)23-18(25)13(17(24)22-23)9-11-3-1-2-4-16(11)26-8-7-21/h1-6,9-10H,8H2,(H,22,24)
InChIK	LUAVPAOMDPCKPO-UHFFFAOYSA-N
TotalMolweight	388.209
Molweight	388.209
MonoisotopicMass	387.017746
CLogP	2.1375
CLogS	-4.828
H Acceptors	6
H Donors	1
TotalSurfaceArea	277.8
Relative PSA	0.23272
PolarSurfaceArea	82.43
Druglikeness	-0.42421
Mutagenic	none
Tumorigenic	none
Reproductive Effective	high
Irritant	high
Nasty Functions	twice activated DB
Shape Index	0.57692
Fragments	1
Non HAtoms	26
NonCHAtoms	8
Electronegative Atoms	8
Rotatable Bond	4
Rings Closures	3
Small Rings	3
Aromatic Rings	2
Aromatic Atoms	12
Sp3Atoms	2
StereoCon

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1 - 2-[2-[(E)-[1-(3,4-dichlorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]phenoxy]acetonitrile | 2 - 2-[2-[(E)-[1-(3,4-dichlorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]phenoxy]acetonitrile

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