3,5-dinitro-N-[4-[(E)-3-oxo-3-thiophen-2-ylprop-1-enyl]phenyl]benzamide

Formula:C20H13N3O6S Mutagenic:high Tumorigenic:high Reproductive Effective:none 3,5-dinitro-N-[4-[(E)-3-oxo-3-thiophen-2-ylprop-1-enyl]phenyl]benzamide is a drug-like molecule.

MolName	3,5-dinitro-N-[4-[(E)-3-oxo-3-thiophen-2-ylprop-1-enyl]phenyl]benzamide
MolecularFormula	C20H13N3O6S
Smiles	[O-][N+](c1cc(C(Nc2ccc(/C=C/C(c3cccs3)=O)cc2)=O)cc([N+]([O-])=O)c1)=O
InChI	InChI=1S/C20H13N3O6S/c24-18(19-2-1-9-30-19)8-5-13-3-6-15(7-4-13)21-20(25)14-10-16(22(26)27)12-17(11-14)23(28)29/h1-12H,(H,21,25)
InChIK	VPXBBPBLBQPDFB-UHFFFAOYSA-N
TotalMolweight	423.404
Molweight	423.404
MonoisotopicMass	423.052507
CLogP	2.4747
CLogS	-6.282
H Acceptors	9
H Donors	1
TotalSurfaceArea	309.52
Relative PSA	0.38363
PolarSurfaceArea	166.05
Druglikeness	-0.87968
Mutagenic	high
Tumorigenic	high
Reproductive Effective	none
Irritant	none
Nasty Functions	aromatic nitro
Shape Index	0.56667
Fragments	1
Non HAtoms	30
NonCHAtoms	10
Electronegative Atoms	10
Rotatable Bond	7
Rings Closures	3
Small Rings	3
Aromatic Rings	3
Aromatic Atoms	17
Sp3Atoms	2
Symmetricatoms	7
Amides	1
AcidicOxygens	2
StereoCon

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