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

Formula:C16H11O2Br Mutagenic:none Tumorigenic:none Reproductive Effective:none 4-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]benzaldehyde is a drug-like molecule.

MolName	4-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]benzaldehyde
MolecularFormula	C16H11O2Br
Smiles	O=Cc1ccc(/C=C/C(c(cc2)ccc2Br)=O)cc1
InChI	InChI=1S/C16H11BrO2/c17-15-8-6-14(7-9-15)16(19)10-5-12-1-3-13(11-18)4-2-12/h1-11H
InChIK	CXWUVXDIHQERNK-UHFFFAOYSA-N
TotalMolweight	315.165
Molweight	315.165
MonoisotopicMass	313.994241
CLogP	3.9623
CLogS	-4.998
H Acceptors	2
TotalSurfaceArea	215.44
Relative PSA	0.12105
PolarSurfaceArea	34.14
Druglikeness	-3.8275
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	high
Nasty Functions
Shape Index	0.73684
Fragments	1
Non HAtoms	19
NonCHAtoms	3
Electronegative Atoms	3
Rotatable Bond	4
Rings Closures	2
Small Rings	2
Aromatic Rings	2
Aromatic Atoms	12
Symmetricatoms	4
StereoCon

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