2-[2-chloro-4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-nitrophenoxy]acetonitrile

Formula:C18H11N4O5Cl Mutagenic:none Tumorigenic:none Reproductive Effective:high 2-[2-chloro-4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-nitrophenoxy]acetonitrile is a drug-like molecule.

MolName	2-[2-chloro-4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-nitrophenoxy]acetonitrile
MolecularFormula	C18H11N4O5Cl
Smiles	N#CCOc(c([N+]([O-])=O)cc(/C=C(/C(NN1c2ccccc2)=O)\C1=O)c1)c1Cl
InChI	InChI=1S/C18H11ClN4O5/c19-14-9-11(10-15(23(26)27)16(14)28-7-6-20)8-13-17(24)21-22(18(13)25)12-4-2-1-3-5-12/h1-5,8-10H,7H2,(H,21,24)
InChIK	OKHRZSHHDLFMMB-UHFFFAOYSA-N
TotalMolweight	398.761
Molweight	398.761
MonoisotopicMass	398.041798
CLogP	0.6099
CLogS	-4.552
H Acceptors	9
H Donors	1
TotalSurfaceArea	286.05
Relative PSA	0.33235
PolarSurfaceArea	128.25
Druglikeness	-5.485
Mutagenic	none
Tumorigenic	none
Reproductive Effective	high
Irritant	high
Nasty Functions	twice activated DB; aromatic nitro
Shape Index	0.57143
Fragments	1
Non HAtoms	28
NonCHAtoms	10
Electronegative Atoms	10
Rotatable Bond	5
Rings Closures	3
Small Rings	3
Aromatic Rings	2
Aromatic Atoms	12
Sp3Atoms	3
Symmetricatoms	2
AcidicOxygens	1
StereoCon

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1 - 2-[2-chloro-4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-nitrophenoxy]acetonitrile | 2 - 2-[2-chloro-4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-nitrophenoxy]acetonitrile

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