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C12H12N2O3 | Cheminformatics

(3E)-3-[(6-amino-1,3-benzodioxol-5-yl)methylidene]pyrrolidin-2-one

Molecular Formula : C12H12N2O3 | Mutagenic : none | Tumorigenic : none | Reproductive Effective : high |

MolName : (3E)-3-[(6-amino-1,3-benzodioxol-5-yl)methylidene]pyrrolidin-2-one

MolecularFormula : C12H12N2O3

Smiles : Nc1c(/C=C(\CCN2)/C2=O)cc2OCOc2c1

InChI : InChI=1S/C12H12N2O3/c13-9-5-11-10(16-6-17-11)4-8(9)3-7-1-2-14-12(7)15/h3-5H,1-2,6,13H2,(H,14,15)

InChIK : TYOMHHBDEQTKDD-UHFFFAOYSA-N

TotalMolweight : 232.238

Molweight : 232.238

MonoisotopicMass : 232.084793

CLogP : 1.0176

CLogS : -3.018

H Acceptors : 5

H Donors : 2

TotalSurfaceArea : 169.98

Relative PSA : 0.35163

PolarSurfaceArea : 73.58

Druglikeness : 3.4871

Mutagenic : none

Tumorigenic : none

Reproductive Effective : high

Irritant : none

Nasty Functions :

Shape Index : 0.52941

Fragments : 1

Non HAtoms : 17

NonCHAtoms : 5

Electronegative Atoms : 5

Rotatable Bond : 1

Rings Closures : 3

Small Rings : 3

Aromatic Rings : 1

Aromatic Atoms : 6

Sp3Atoms : 5

Amides : 1

Amines : 1

Aromatic Amines : 1

StereoCon :

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