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C13H8O3Br | Cheminformatics
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(E)-3-[5-(4-bromophenyl)furan-2-yl]prop-2-enoate

Molecular Formula : C13H8O3Br | Mutagenic : high | Tumorigenic : high | Reproductive Effective : none |
(E)-3-[5-(4-bromophenyl)furan-2-yl]prop-2-enoate is a drug-like molecule.

MolName : (E)-3-[5-(4-bromophenyl)furan-2-yl]prop-2-enoate

MolecularFormula : C13H8O3Br

Smiles : [O-]C(/C=C/c1ccc(-c(cc2)ccc2Br)o1)=O

InChI : InChI=1S/C13H9BrO3/c14-10-3-1-9(2-4-10)12-7-5-11(17-12)6-8-13(15)16/h1-8H,(H,15,16)/p-1

InChIK : UWJPYZVCZQFJDI-UHFFFAOYSA-M

TotalMolweight : 292.108

Molweight : 292.108

MonoisotopicMass : 290.965681

CLogP : 1.062

CLogS : -4.293

H Acceptors : 3

TotalSurfaceArea : 193.12

Relative PSA : 0.21453

PolarSurfaceArea : 53.27

Druglikeness : -0.61097

Mutagenic : high

Tumorigenic : high

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.70588

Fragments : 1

Non HAtoms : 17

NonCHAtoms : 4

Electronegative Atoms : 4

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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