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C11H9O2Br | Cheminformatics
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(3E)-3-[(4-bromophenyl)methylidene]oxolan-2-one

Molecular Formula : C11H9O2Br | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |
(3E)-3-[(4-bromophenyl)methylidene]oxolan-2-one is a drug-like molecule.

MolName : (3E)-3-[(4-bromophenyl)methylidene]oxolan-2-one

MolecularFormula : C11H9O2Br

Smiles : O=C1OCC/C1=C\c(cc1)ccc1Br

InChI : InChI=1S/C11H9BrO2/c12-10-3-1-8(2-4-10)7-9-5-6-14-11(9)13/h1-4,7H,5-6H2

InChIK : WAVKZVCNKGJFTP-UHFFFAOYSA-N

TotalMolweight : 253.094

Molweight : 253.094

MonoisotopicMass : 251.978591

CLogP : 2.4522

CLogS : -3.201

H Acceptors : 2

TotalSurfaceArea : 158.37

Relative PSA : 0.14548

PolarSurfaceArea : 26.3

Druglikeness : -1.4857

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.64286

Fragments : 1

Non HAtoms : 14

NonCHAtoms : 3

Electronegative Atoms : 3

Rotatable Bond : 1

Rings Closures : 2

Small Rings : 2

Aromatic Rings : 1

Aromatic Atoms : 6

Sp3Atoms : 3

Symmetricatoms : 2

StereoCon :

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