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C13H16O4 | Cheminformatics

(3Z)-3-[(5Z)-5-(2-oxooxolan-3-ylidene)pentylidene]oxolan-2-one

Molecular Formula : C13H16O4 | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |

MolName : (3Z)-3-[(5Z)-5-(2-oxooxolan-3-ylidene)pentylidene]oxolan-2-one

MolecularFormula : C13H16O4

Smiles : O=C1OCC/C1=C/CCC/C=C(/CCO1)\C1=O

InChI : InChI=1S/C13H16O4/c14-12-10(6-8-16-12)4-2-1-3-5-11-7-9-17-13(11)15/h4-5H,1-3,6-9H2

InChIK : BRVLHFJDNFUBMA-UHFFFAOYSA-N

TotalMolweight : 236.266

Molweight : 236.266

MonoisotopicMass : 236.10486

CLogP : 1.6072

CLogS : -2.104

H Acceptors : 4

TotalSurfaceArea : 187.74

Relative PSA : 0.24545

PolarSurfaceArea : 52.6

Druglikeness : -3.5478

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.64706

Fragments : 1

Non HAtoms : 17

NonCHAtoms : 4

Electronegative Atoms : 4

Rotatable Bond : 4

Rings Closures : 2

Small Rings : 2

Sp3Atoms : 9

Symmetricatoms : 8

StereoCon :

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