(2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-3-morpholin-4-yl-3-oxopropanenitrile
Molecular Formula : C14H13N3O2S | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |(2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-3-morpholin-4-yl-3-oxopropanenitrile is a drug-like molecule.
MolName : (2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-3-morpholin-4-yl-3-oxopropanenitrile |
MolecularFormula : C14H13N3O2S |
Smiles : N#C/C(/C(N1CCOCC1)=O)=C1/Sc(cccc2)c2N1 |
InChI : InChI=1S/C14H13N3O2S/c15-9-10(14(18)17-5-7-19-8-6-17)13-16-11-3-1-2-4-12(11)20-13/h1-4,16H,5-8H2 |
InChIK : JPSARGULMUNQAF-UHFFFAOYSA-N |
TotalMolweight : 287.342 |
Molweight : 287.342 |
MonoisotopicMass : 287.072847 |
CLogP : 0.6684 |
CLogS : -2.896 |
H Acceptors : 5 |
H Donors : 1 |
TotalSurfaceArea : 212.93 |
Relative PSA : 0.32452 |
PolarSurfaceArea : 90.66 |
Druglikeness : -0.11904 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : polar activated DB; twice activated DB |
Shape Index : 0.55 |
Fragments : 1 |
Non HAtoms : 20 |
NonCHAtoms : 6 |
Electronegative Atoms : 6 |
Rotatable Bond : 1 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 6 |
Symmetricatoms : 2 |
Amides : 1 |
StereoCon : |