(E)-3-(2,6-dichlorophenyl)-2-(morpholine-4-carbonyl)prop-2-enenitrile
Molecular Formula : C14H12N2O2Cl2 | Mutagenic : none | Tumorigenic : high | Reproductive Effective : none |(E)-3-(2,6-dichlorophenyl)-2-(morpholine-4-carbonyl)prop-2-enenitrile is a drug-like molecule.
MolName : (E)-3-(2,6-dichlorophenyl)-2-(morpholine-4-carbonyl)prop-2-enenitrile |
MolecularFormula : C14H12N2O2Cl2 |
Smiles : N#C/C(/C(N1CCOCC1)=O)=C\c(c(Cl)ccc1)c1Cl |
InChI : InChI=1S/C14H12Cl2N2O2/c15-12-2-1-3-13(16)11(12)8-10(9-17)14(19)18-4-6-20-7-5-18/h1-3,8H,4-7H2 |
InChIK : KEYKVMSHBBYQJA-UHFFFAOYSA-N |
TotalMolweight : 311.167 |
Molweight : 311.167 |
MonoisotopicMass : 310.027582 |
CLogP : 2.7271 |
CLogS : -3.44 |
H Acceptors : 4 |
TotalSurfaceArea : 230.11 |
Relative PSA : 0.17448 |
PolarSurfaceArea : 53.33 |
Druglikeness : -0.49041 |
Mutagenic : none |
Tumorigenic : high |
Reproductive Effective : none |
Irritant : high |
Nasty Functions : twice activated DB |
Shape Index : 0.55 |
Fragments : 1 |
Non HAtoms : 20 |
NonCHAtoms : 6 |
Electronegative Atoms : 6 |
Rotatable Bond : 2 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 5 |
Symmetricatoms : 5 |
Amides : 1 |
StereoCon : |