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C13H15NO2 | Cheminformatics

(3E)-3-[2-(benzylamino)ethylidene]oxolan-2-one

Molecular Formula : C13H15NO2 | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |

MolName : (3E)-3-[2-(benzylamino)ethylidene]oxolan-2-one

MolecularFormula : C13H15NO2

Smiles : O=C1OCC/C1=C\CNCc1ccccc1

InChI : InChI=1S/C13H15NO2/c15-13-12(7-9-16-13)6-8-14-10-11-4-2-1-3-5-11/h1-6,14H,7-10H2

InChIK : FTFUSDONRUJDSN-UHFFFAOYSA-N

TotalMolweight : 217.267

Molweight : 217.267

MonoisotopicMass : 217.110279

CLogP : 1.0557

CLogS : -1.947

H Acceptors : 3

H Donors : 1

TotalSurfaceArea : 178.72

Relative PSA : 0.19304

PolarSurfaceArea : 38.33

Druglikeness : 1.3633

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

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

Amines : 1

AlkylAmines : 1

BasicNitrogens : 1

StereoCon :

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