MolName : (2Z)-3-(4-chlorophenyl)-2-(1,3-oxazolidin-2-ylidene)-3-oxopropanenitrile |
MolecularFormula : C12H9N2O2Cl |
Smiles : N#C/C(/C(c(cc1)ccc1Cl)=O)=C1/OCCN1 |
InChI : InChI=1S/C12H9ClN2O2/c13-9-3-1-8(2-4-9)11(16)10(7-14)12-15-5-6-17-12/h1-4,15H,5-6H2 |
InChIK : VTQROQFKQXQTGQ-UHFFFAOYSA-N |
TotalMolweight : 248.668 |
Molweight : 248.668 |
MonoisotopicMass : 248.035255 |
CLogP : 1.8155 |
CLogS : -4.552 |
H Acceptors : 4 |
H Donors : 1 |
TotalSurfaceArea : 186.54 |
Relative PSA : 0.25764 |
PolarSurfaceArea : 62.12 |
Druglikeness : -2.4145 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : polar activated DB; twice activated DB |
Shape Index : 0.58824 |
Fragments : 1 |
Non HAtoms : 17 |
NonCHAtoms : 5 |
Electronegative Atoms : 5 |
Rotatable Bond : 2 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 3 |
Symmetricatoms : 2 |
StereoCon : |