4-[(E)-3-(3-bromophenyl)-3-oxoprop-1-enyl]benzonitrile

Formula:C16H10NOBr Mutagenic:none Tumorigenic:none Reproductive Effective:none 4-[(E)-3-(3-bromophenyl)-3-oxoprop-1-enyl]benzonitrile is a drug-like molecule.

MolName	4-[(E)-3-(3-bromophenyl)-3-oxoprop-1-enyl]benzonitrile
MolecularFormula	C16H10NOBr
Smiles	N#Cc1ccc(/C=C/C(c2cccc(Br)c2)=O)cc1
InChI	InChI=1S/C16H10BrNO/c17-15-3-1-2-14(10-15)16(19)9-8-12-4-6-13(11-18)7-5-12/h1-10H
InChIK	MMQNHSGBOYXQNO-UHFFFAOYSA-N
TotalMolweight	312.165
Molweight	312.165
MonoisotopicMass	310.994575
CLogP	3.8646
CLogS	-5.447
H Acceptors	2
TotalSurfaceArea	217.61
Relative PSA	0.12224
PolarSurfaceArea	40.86
Druglikeness	-5.7814
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions
Shape Index	0.68421
Fragments	1
Non HAtoms	19
NonCHAtoms	3
Electronegative Atoms	3
Rotatable Bond	3
Rings Closures	2
Small Rings	2
Aromatic Rings	2
Aromatic Atoms	12
Symmetricatoms	2
StereoCon

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