4-[(E)-2-(5-bromofuran-2-yl)-1-cyanoethenyl]benzoic acid

Formula:C14H8NO3Br Mutagenic:high Tumorigenic:high Reproductive Effective:low 4-[(E)-2-(5-bromofuran-2-yl)-1-cyanoethenyl]benzoic acid is a drug-like molecule.

MolName	4-[(E)-2-(5-bromofuran-2-yl)-1-cyanoethenyl]benzoic acid
MolecularFormula	C14H8NO3Br
Smiles	N#C/C(/c(cc1)ccc1C(O)=O)=C/c(o1)ccc1Br
InChI	InChI=1S/C14H8BrNO3/c15-13-6-5-12(19-13)7-11(8-16)9-1-3-10(4-2-9)14(17)18/h1-7H,(H,17,18)
InChIK	JAPUPNKGQVPSFA-UHFFFAOYSA-N
TotalMolweight	318.126
Molweight	318.126
MonoisotopicMass	316.968755
CLogP	2.829
CLogS	-3.921
H Acceptors	4
H Donors	1
TotalSurfaceArea	211.86
Relative PSA	0.25399
PolarSurfaceArea	74.23
Druglikeness	-6.7395
Mutagenic	high
Tumorigenic	high
Reproductive Effective	low
Irritant	none
Nasty Functions
Shape Index	0.63158
Fragments	1
Non HAtoms	19
NonCHAtoms	5
Electronegative Atoms	5
Rotatable Bond	3
Rings Closures	2
Small Rings	2
Aromatic Rings	2
Aromatic Atoms	11
Sp3Atoms	1
Symmetricatoms	2
AcidicOxygens	1
StereoCon

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