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

Formula:C22H21O3Br Mutagenic:none Tumorigenic:none Reproductive Effective:none [4-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]phenyl] cyclohexanecarboxylate is not a drug-like molecule.

MolName	[4-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]phenyl] cyclohexanecarboxylate
MolecularFormula	C22H21O3Br
Smiles	O=C(C1CCCCC1)Oc1ccc(/C=C/C(c(cc2)ccc2Br)=O)cc1
InChI	InChI=1S/C22H21BrO3/c23-19-11-9-17(10-12-19)21(24)15-8-16-6-13-20(14-7-16)26-22(25)18-4-2-1-3-5-18/h6-15,18H,1-5H2
InChIK	WPHXZAHHAUKTSL-UHFFFAOYSA-N
TotalMolweight	413.31
Molweight	413.31
MonoisotopicMass	412.067406
CLogP	5.3598
CLogS	-6.3
H Acceptors	3
TotalSurfaceArea	291.45
Relative PSA	0.12379
PolarSurfaceArea	43.37
Druglikeness	-5.6261
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions
Shape Index	0.69231
Fragments	1
Non HAtoms	26
NonCHAtoms	4
Electronegative Atoms	4
Rotatable Bond	6
Rings Closures	3
Small Rings	3
Aromatic Rings	2
Aromatic Atoms	12
Sp3Atoms	7
Symmetricatoms	6
StereoCon

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