(5E)-5-[(3,5-dichloro-4-prop-2-ynoxyphenyl)methylidene]-1-(4-nitrophenyl)-1,3-diazinane-2,4,6-trione

Formula:C20H11N3O6Cl2 Mutagenic:none Tumorigenic:none Reproductive Effective:high (5E)-5-[(3,5-dichloro-4-prop-2-ynoxyphenyl)methylidene]-1-(4-nitrophenyl)-1,3-diazinane-2,4,6-trione is a drug-like molecule.

MolName	(5E)-5-[(3,5-dichloro-4-prop-2-ynoxyphenyl)methylidene]-1-(4-nitrophenyl)-1,3-diazinane-2,4,6-trione
MolecularFormula	C20H11N3O6Cl2
Smiles	C#CCOc(c(Cl)cc(/C=C(\C(NC(N1c(cc2)ccc2[N+]([O-])=O)=O)=O)/C1=O)c1)c1Cl
InChI	InChI=1S/C20H11Cl2N3O6/c1-2-7-31-17-15(21)9-11(10-16(17)22)8-14-18(26)23-20(28)24(19(14)27)12-3-5-13(6-4-12)25(29)30/h1,3-6,8-10H,7H2,(H,23,26,28)
InChIK	ONFKRQXRHMHPRD-UHFFFAOYSA-N
TotalMolweight	460.228
Molweight	460.228
MonoisotopicMass	459.002491
CLogP	2.403
CLogS	-6.461
H Acceptors	9
H Donors	1
TotalSurfaceArea	321.32
Relative PSA	0.29425
PolarSurfaceArea	121.53
Druglikeness	-0.37145
Mutagenic	none
Tumorigenic	none
Reproductive Effective	high
Irritant	none
Nasty Functions	twice activated DB; aromatic nitro
Shape Index	0.58065
Fragments	1
Non HAtoms	31
NonCHAtoms	11
Electronegative Atoms	11
Rotatable Bond	5
Rings Closures	3
Small Rings	3
Aromatic Rings	2
Aromatic Atoms	12
Sp3Atoms	3
Symmetricatoms	5
Amides	2
AcidicOxygens	1
StereoCon

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1 - (5E)-5-[(3,5-dichloro-4-prop-2-ynoxyphenyl)methylidene]-1-(4-nitrophenyl)-1,3-diazinane-2,4,6-trione | 2 - (5E)-5-[(3,5-dichloro-4-prop-2-ynoxyphenyl)methylidene]-1-(4-nitrophenyl)-1,3-diazinane-2,4,6-trione

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