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C13H14O3 | Cheminformatics
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(3Z)-3-(2-phenylethoxymethylidene)oxolan-2-one

Molecular Formula : C13H14O3 | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |
(3Z)-3-(2-phenylethoxymethylidene)oxolan-2-one is a drug-like molecule.

MolName : (3Z)-3-(2-phenylethoxymethylidene)oxolan-2-one

MolecularFormula : C13H14O3

Smiles : O=C1OCC/C1=C/OCCc1ccccc1

InChI : InChI=1S/C13H14O3/c14-13-12(7-9-16-13)10-15-8-6-11-4-2-1-3-5-11/h1-5,10H,6-9H2

InChIK : IRXSJGAXJUGEME-UHFFFAOYSA-N

TotalMolweight : 218.251

Molweight : 218.251

MonoisotopicMass : 218.094295

CLogP : 1.5114

CLogS : -2.377

H Acceptors : 3

TotalSurfaceArea : 177.26

Relative PSA : 0.18639

PolarSurfaceArea : 35.53

Druglikeness : -0.099186

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : low

Nasty Functions :

Shape Index : 0.6875

Fragments : 1

Non HAtoms : 16

NonCHAtoms : 3

Electronegative Atoms : 3

Rotatable Bond : 4

Rings Closures : 2

Small Rings : 2

Aromatic Rings : 1

Aromatic Atoms : 6

Sp3Atoms : 6

Symmetricatoms : 2

StereoCon :

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