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C12H10O4 | Cheminformatics

(3E)-3-(1,3-benzodioxol-5-ylmethylidene)oxolan-2-one

Molecular Formula : C12H10O4 | Mutagenic : none | Tumorigenic : none | Reproductive Effective : high |

MolName : (3E)-3-(1,3-benzodioxol-5-ylmethylidene)oxolan-2-one

MolecularFormula : C12H10O4

Smiles : O=C1OCC/C1=C\c(cc1)cc2c1OCO2

InChI : InChI=1S/C12H10O4/c13-12-9(3-4-14-12)5-8-1-2-10-11(6-8)16-7-15-10/h1-2,5-6H,3-4,7H2

InChIK : UZLHPXPKYRQXJV-UHFFFAOYSA-N

TotalMolweight : 218.207

Molweight : 218.207

MonoisotopicMass : 218.05791

CLogP : 1.8384

CLogS : -3.078

H Acceptors : 4

TotalSurfaceArea : 160

Relative PSA : 0.269

PolarSurfaceArea : 44.76

Druglikeness : 0.32475

Mutagenic : none

Tumorigenic : none

Reproductive Effective : high

Irritant : none

Nasty Functions :

Shape Index : 0.5625

Fragments : 1

Non HAtoms : 16

NonCHAtoms : 4

Electronegative Atoms : 4

Rotatable Bond : 1

Rings Closures : 3

Small Rings : 3

Aromatic Rings : 1

Aromatic Atoms : 6

Sp3Atoms : 6

StereoCon :

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