2-[4-[(E)-(2-oxooxolan-3-ylidene)methyl]anilino]acetonitrile
Molecular Formula : C13H12N2O2 | Mutagenic : high | Tumorigenic : low | Reproductive Effective : none |2-[4-[(E)-(2-oxooxolan-3-ylidene)methyl]anilino]acetonitrile is a drug-like molecule.
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 : |