(2R)-N-[(Z)-(6,8-dichloro-4-oxochromen-3-yl)methylideneamino]pyrrolidin-1-ium-2-carboxamide
Formula:C15H14N3O3Cl2
Mutagenic:none
Tumorigenic:high
Reproductive Effective:high
(2R)-N-[(Z)-(6,8-dichloro-4-oxochromen-3-yl)methylideneamino]pyrrolidin-1-ium-2-carboxamide is a drug-like molecule.
| MolName | (2R)-N-[(Z)-(6,8-dichloro-4-oxochromen-3-yl)methylideneamino]pyrrolidin-1-ium-2-carboxamide |
| MolecularFormula | C15H14N3O3Cl2 |
| Smiles | O=C([C@@H]1[NH2+]CCC1)N/N=C\C(C(c1cc(Cl)c2)=O)=COc1c2Cl |
| InChI | InChI=1S/C15H13Cl2N3O3/c16-9-4-10-13(21)8(7-23-14(10)11(17)5-9)6-19-20-15(22)12-2-1-3-18-12/h4-7,12,18H,1-3H2,(H,20,22)/p+1/t12-/m1/s1 |
| InChIK | XOKJENVDTYYODU-GFCCVEGCSA-O |
| TotalMolweight | 355.2 |
| Molweight | 355.2 |
| MonoisotopicMass | 354.041221 |
| CLogP | 1.5761 |
| CLogS | -4.822 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 245.05 |
| Relative PSA | 0.27256 |
| PolarSurfaceArea | 84.37 |
| Druglikeness | 4.2422 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | twice activated DB; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.56522 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| StereoCenters | 1 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 6 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| StereoCon | this enantiomer |
Click to Load Molecule:
1 - (2R)-N-[(Z)-(6,8-dichloro-4-oxochromen-3-yl)methylideneamino]pyrrolidin-1-ium-2-carboxamide | 2 - (2R)-N-[(Z)-(6,8-dichloro-4-oxochromen-3-yl)methylideneamino]pyrrolidin-1-ium-2-carboxamide
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off