(E)-2-benzoyl-3-[4-(2-chloroacetyl)-1H-pyrrol-2-yl]prop-2-enenitrile

Formula:C16H11N2O2Cl Mutagenic:low Tumorigenic:high Reproductive Effective:high (E)-2-benzoyl-3-[4-(2-chloroacetyl)-1H-pyrrol-2-yl]prop-2-enenitrile is a drug-like molecule.

MolName	(E)-2-benzoyl-3-[4-(2-chloroacetyl)-1H-pyrrol-2-yl]prop-2-enenitrile
MolecularFormula	C16H11N2O2Cl
Smiles	N#C/C(/C(c1ccccc1)=O)=C\c1cc(C(CCl)=O)c[nH]1
InChI	InChI=1S/C16H11ClN2O2/c17-8-15(20)13-7-14(19-10-13)6-12(9-18)16(21)11-4-2-1-3-5-11/h1-7,10,19H,8H2
InChIK	DAOZJJIFOWKHTK-UHFFFAOYSA-N
TotalMolweight	298.728
Molweight	298.728
MonoisotopicMass	298.050905
CLogP	2.0328
CLogS	-4.245
H Acceptors	4
H Donors	1
TotalSurfaceArea	233.69
Relative PSA	0.22949
PolarSurfaceArea	73.72
Druglikeness	-2.5386
Mutagenic	low
Tumorigenic	high
Reproductive Effective	high
Irritant	none
Nasty Functions	twice activated DB
Shape Index	0.61905
Fragments	1
Non HAtoms	21
NonCHAtoms	5
Electronegative Atoms	5
Rotatable Bond	5
Rings Closures	2
Small Rings	2
Aromatic Rings	2
Aromatic Atoms	11
Sp3Atoms	1
Symmetricatoms	2
Aromatic Nitrogens	1
StereoCon

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