2-[[1-[(E)-3-(3-nitrophenyl)prop-2-enoyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione

Formula:C27H23N3O5 Mutagenic:high Tumorigenic:high Reproductive Effective:none 2-[[1-[(E)-3-(3-nitrophenyl)prop-2-enoyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione is a drug-like molecule.

MolName	2-[[1-[(E)-3-(3-nitrophenyl)prop-2-enoyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione
MolecularFormula	C27H23N3O5
Smiles	[O-][N+](c1cc(/C=C/C(N2CCC(CN(C(c3c4c5cccc4ccc3)=O)C5=O)CC2)=O)ccc1)=O
InChI	InChI=1S/C27H23N3O5/c31-24(11-10-18-4-1-7-21(16-18)30(34)35)28-14-12-19(13-15-28)17-29-26(32)22-8-2-5-20-6-3-9-23(25(20)22)27(29)33/h1-11,16,19H,12-15,17H2
InChIK	APGNDIJUUUVJOY-UHFFFAOYSA-N
TotalMolweight	469.496
Molweight	469.496
MonoisotopicMass	469.163772
CLogP	3.7919
CLogS	-5.752
H Acceptors	8
TotalSurfaceArea	345.94
Relative PSA	0.22154
PolarSurfaceArea	103.51
Druglikeness	-1.8694
Mutagenic	high
Tumorigenic	high
Reproductive Effective	none
Irritant	none
Nasty Functions	aromatic nitro
Shape Index	0.54286
Fragments	1
Non HAtoms	35
NonCHAtoms	8
Electronegative Atoms	8
Rotatable Bond	5
Rings Closures	5
Small Rings	5
Aromatic Rings	3
Aromatic Atoms	16
Sp3Atoms	7
Symmetricatoms	8
Amides	2
AcidicOxygens	1
StereoCon

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