(E)-2-benzoyl-3-(4-piperidin-1-ylphenyl)prop-2-enenitrile

Formula:C21H20N2O Mutagenic:high Tumorigenic:low Reproductive Effective:none (E)-2-benzoyl-3-(4-piperidin-1-ylphenyl)prop-2-enenitrile is a drug-like molecule.

MolName	(E)-2-benzoyl-3-(4-piperidin-1-ylphenyl)prop-2-enenitrile
MolecularFormula	C21H20N2O
Smiles	N#C/C(/C(c1ccccc1)=O)=C\c(cc1)ccc1N1CCCCC1
InChI	InChI=1S/C21H20N2O/c22-16-19(21(24)18-7-3-1-4-8-18)15-17-9-11-20(12-10-17)23-13-5-2-6-14-23/h1,3-4,7-12,15H,2,5-6,13-14H2
InChIK	BDLDQNZJMMKSBD-UHFFFAOYSA-N
TotalMolweight	316.403
Molweight	316.403
MonoisotopicMass	316.157563
CLogP	3.9888
CLogS	-5.104
H Acceptors	3
TotalSurfaceArea	262.79
Relative PSA	0.11473
PolarSurfaceArea	44.1
Druglikeness	-2.815
Mutagenic	high
Tumorigenic	low
Reproductive Effective	none
Irritant	none
Nasty Functions	twice activated DB
Shape Index	0.625
Fragments	1
Non HAtoms	24
NonCHAtoms	3
Electronegative Atoms	3
Rotatable Bond	4
Rings Closures	3
Small Rings	3
Aromatic Rings	2
Aromatic Atoms	12
Sp3Atoms	5
Symmetricatoms	6
Amines	1
Aromatic Amines	1
StereoCon

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