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C13H12N2O2 | Cheminformatics

2-[4-[(E)-(2-oxooxolan-3-ylidene)methyl]anilino]acetonitrile

Molecular Formula : C13H12N2O2 | Mutagenic : high | Tumorigenic : low | Reproductive Effective : none |

MolName : 2-[4-[(E)-(2-oxooxolan-3-ylidene)methyl]anilino]acetonitrile

MolecularFormula : C13H12N2O2

Smiles : N#CCNc1ccc(/C=C(\CCO2)/C2=O)cc1

InChI : InChI=1S/C13H12N2O2/c14-6-7-15-12-3-1-10(2-4-12)9-11-5-8-17-13(11)16/h1-4,9,15H,5,7-8H2

InChIK : DFZLWOGYSXBRLU-UHFFFAOYSA-N

TotalMolweight : 228.25

Molweight : 228.25

MonoisotopicMass : 228.089878

CLogP : 1.0259

CLogS : -2.875

H Acceptors : 4

H Donors : 1

TotalSurfaceArea : 186.67

Relative PSA : 0.25746

PolarSurfaceArea : 62.12

Druglikeness : -2.8971

Mutagenic : high

Tumorigenic : low

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.70588

Fragments : 1

Non HAtoms : 17

NonCHAtoms : 4

Electronegative Atoms : 4

Rotatable Bond : 3

Rings Closures : 2

Small Rings : 2

Aromatic Rings : 1

Aromatic Atoms : 6

Sp3Atoms : 4

Symmetricatoms : 2

Amines : 1

Aromatic Amines : 1

StereoCon :

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