(E)-3-(5-chlorothiophen-2-yl)-2-(morpholine-4-carbonyl)prop-2-enenitrile
Molecular Formula : C12H11N2O2ClS | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |(E)-3-(5-chlorothiophen-2-yl)-2-(morpholine-4-carbonyl)prop-2-enenitrile is a drug-like molecule.
MolName : (E)-3-(5-chlorothiophen-2-yl)-2-(morpholine-4-carbonyl)prop-2-enenitrile |
MolecularFormula : C12H11N2O2ClS |
Smiles : N#C/C(/C(N1CCOCC1)=O)=C\c(s1)ccc1Cl |
InChI : InChI=1S/C12H11ClN2O2S/c13-11-2-1-10(18-11)7-9(8-14)12(16)15-3-5-17-6-4-15/h1-2,7H,3-6H2 |
InChIK : JKRSOXPDWRXTBX-UHFFFAOYSA-N |
TotalMolweight : 282.75 |
Molweight : 282.75 |
MonoisotopicMass : 282.022975 |
CLogP : 2.1924 |
CLogS : -2.731 |
H Acceptors : 4 |
TotalSurfaceArea : 210.63 |
Relative PSA : 0.28728 |
PolarSurfaceArea : 81.57 |
Druglikeness : 0.48129 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : twice activated DB |
Shape Index : 0.61111 |
Fragments : 1 |
Non HAtoms : 18 |
NonCHAtoms : 6 |
Electronegative Atoms : 6 |
Rotatable Bond : 2 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 1 |
Aromatic Atoms : 5 |
Sp3Atoms : 5 |
Symmetricatoms : 2 |
Amides : 1 |
StereoCon : |