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

Formula:C16H11O3Br Mutagenic:none Tumorigenic:none Reproductive Effective:none 4-[(E)-3-(3-bromophenyl)-3-oxoprop-1-enyl]benzoic acid is a drug-like molecule.

MolName	4-[(E)-3-(3-bromophenyl)-3-oxoprop-1-enyl]benzoic acid
MolecularFormula	C16H11O3Br
Smiles	OC(c1ccc(/C=C/C(c2cccc(Br)c2)=O)cc1)=O
InChI	InChI=1S/C16H11BrO3/c17-14-3-1-2-13(10-14)15(18)9-6-11-4-7-12(8-5-11)16(19)20/h1-10H,(H,19,20)
InChIK	ZATZEMDOTSEDOA-UHFFFAOYSA-N
TotalMolweight	331.164
Molweight	331.164
MonoisotopicMass	329.989156
CLogP	3.5141
CLogS	-4.687
H Acceptors	3
H Donors	1
TotalSurfaceArea	220
Relative PSA	0.17809
PolarSurfaceArea	54.37
Druglikeness	-1.7553
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions
Shape Index	0.65
Fragments	1
Non HAtoms	20
NonCHAtoms	4
Electronegative Atoms	4
Rotatable Bond	4
Rings Closures	2
Small Rings	2
Aromatic Rings	2
Aromatic Atoms	12
Sp3Atoms	1
Symmetricatoms	2
AcidicOxygens	1
StereoCon

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