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

Formula:C20H12N3O6Cl Mutagenic:none Tumorigenic:none Reproductive Effective:high (5E)-5-[(3-chloro-4-prop-2-ynoxyphenyl)methylidene]-1-(4-nitrophenyl)-1,3-diazinane-2,4,6-trione is a drug-like molecule.

MolName	(5E)-5-[(3-chloro-4-prop-2-ynoxyphenyl)methylidene]-1-(4-nitrophenyl)-1,3-diazinane-2,4,6-trione
MolecularFormula	C20H12N3O6Cl
Smiles	C#CCOc(ccc(/C=C(\C(NC(N1c(cc2)ccc2[N+]([O-])=O)=O)=O)/C1=O)c1)c1Cl
InChI	InChI=1S/C20H12ClN3O6/c1-2-9-30-17-8-3-12(11-16(17)21)10-15-18(25)22-20(27)23(19(15)26)13-4-6-14(7-5-13)24(28)29/h1,3-8,10-11H,9H2,(H,22,25,27)
InChIK	SAPDHGPNTSLGQO-UHFFFAOYSA-N
TotalMolweight	425.783
Molweight	425.783
MonoisotopicMass	425.041464
CLogP	1.797
CLogS	-5.725
H Acceptors	9
H Donors	1
TotalSurfaceArea	305.9
Relative PSA	0.30909
PolarSurfaceArea	121.53
Druglikeness	-0.37145
Mutagenic	none
Tumorigenic	none
Reproductive Effective	high
Irritant	none
Nasty Functions	twice activated DB; aromatic nitro
Shape Index	0.6
Fragments	1
Non HAtoms	30
NonCHAtoms	10
Electronegative Atoms	10
Rotatable Bond	5
Rings Closures	3
Small Rings	3
Aromatic Rings	2
Aromatic Atoms	12
Sp3Atoms	3
Symmetricatoms	2
Amides	2
AcidicOxygens	1
StereoCon

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