6-nitro-3-[(E)-3-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one

Formula:C26H17N3O8 Mutagenic:none Tumorigenic:none Reproductive Effective:high 6-nitro-3-[(E)-3-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one is not a drug-like molecule.

MolName	6-nitro-3-[(E)-3-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one
MolecularFormula	C26H17N3O8
Smiles	[O-][N+](c(cc1)cc(C(c2ccccc2)=C2C(/C=C/c(cc3OCCOc3c3)c3[N+]([O-])=O)=O)c1NC2=O)=O
InChI	InChI=1S/C26H17N3O8/c30-21(9-6-16-12-22-23(37-11-10-36-22)14-20(16)29(34)35)25-24(15-4-2-1-3-5-15)18-13-17(28(32)33)7-8-19(18)27-26(25)31/h1-9,12-14H,10-11H2,(H,27,31)
InChIK	MVUBOJYNRURJJV-UHFFFAOYSA-N
TotalMolweight	499.434
Molweight	499.434
MonoisotopicMass	499.101567
CLogP	2.1954
CLogS	-6.305
H Acceptors	11
H Donors	1
TotalSurfaceArea	357.02
Relative PSA	0.33158
PolarSurfaceArea	156.27
Druglikeness	-8.4821
Mutagenic	none
Tumorigenic	none
Reproductive Effective	high
Irritant	none
Nasty Functions	twice activated DB; aromatic nitro
Shape Index	0.43243
Fragments	1
Non HAtoms	37
NonCHAtoms	11
Electronegative Atoms	11
Rotatable Bond	6
Rings Closures	5
Small Rings	5
Aromatic Rings	3
Aromatic Atoms	18
Sp3Atoms	6
Symmetricatoms	2
Amides	1
AcidicOxygens	2
StereoCon

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