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C18H15NO2 | Cheminformatics

(Z)-2-(aziridin-1-yl)-1,4-diphenylbut-2-ene-1,4-dione

Molecular Formula : C18H15NO2 | Mutagenic : low | Tumorigenic : low | Reproductive Effective : high |

MolName : (Z)-2-(aziridin-1-yl)-1,4-diphenylbut-2-ene-1,4-dione

MolecularFormula : C18H15NO2

Smiles : O=C(/C=C(/C(c1ccccc1)=O)\N1CC1)c1ccccc1

InChI : InChI=1S/C18H15NO2/c20-17(14-7-3-1-4-8-14)13-16(19-11-12-19)18(21)15-9-5-2-6-10-15/h1-10,13H,11-12H2

InChIK : BLVAZCJMCANFNJ-UHFFFAOYSA-N

TotalMolweight : 277.322

Molweight : 277.322

MonoisotopicMass : 277.110279

CLogP : 2.9015

CLogS : -3.635

H Acceptors : 3

TotalSurfaceArea : 215.55

Relative PSA : 0.12818

PolarSurfaceArea : 37.15

Druglikeness : 3.8153

Mutagenic : low

Tumorigenic : low

Reproductive Effective : high

Irritant : high

Nasty Functions : oxiran/aziridine

Shape Index : 0.57143

Fragments : 1

Non HAtoms : 21

NonCHAtoms : 3

Electronegative Atoms : 3

Rotatable Bond : 5

Rings Closures : 3

Small Rings : 3

Aromatic Rings : 2

Aromatic Atoms : 12

Sp3Atoms : 2

Symmetricatoms : 5

StereoCon :

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