3-benzyl-4-[(Z)-N-(2,4-dinitroanilino)-C-phenylcarbonimidoyl]oxolan-2-one
Formula:C24H20N4O6
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
3-benzyl-4-[(Z)-N-(2,4-dinitroanilino)-C-phenylcarbonimidoyl]oxolan-2-one is a drug-like molecule.
| MolName | 3-benzyl-4-[(Z)-N-(2,4-dinitroanilino)-C-phenylcarbonimidoyl]oxolan-2-one |
| MolecularFormula | C24H20N4O6 |
| Smiles | [O-][N+](c(cc1)cc([N+]([O-])=O)c1N/N=C(/C(CO1)C(Cc2ccccc2)C1=O)\c1ccccc1)=O |
| InChI | InChI=1S/C24H20N4O6/c29-24-19(13-16-7-3-1-4-8-16)20(15-34-24)23(17-9-5-2-6-10-17)26-25-21-12-11-18(27(30)31)14-22(21)28(32)33/h1-12,14,19-20,25H,13,15H2 |
| InChIK | SXHSVXBVFUHCQG-UHFFFAOYSA-N |
| TotalMolweight | 460.445 |
| Molweight | 460.445 |
| MonoisotopicMass | 460.138286 |
| CLogP | 3.9187 |
| CLogS | -5.873 |
| H Acceptors | 10 |
| H Donors | 1 |
| TotalSurfaceArea | 341.32 |
| Relative PSA | 0.31305 |
| PolarSurfaceArea | 142.33 |
| Druglikeness | -3.1216 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.47059 |
| Fragments | 1 |
| Non HAtoms | 34 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| StereoCenters | 2 |
| Rotatable Bond | 8 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 7 |
| Symmetricatoms | 4 |
| AcidicOxygens | 2 |
| StereoCon | unknown chirality |
Click to Load Molecule:
1 - 3-benzyl-4-[(Z)-N-(2,4-dinitroanilino)-C-phenylcarbonimidoyl]oxolan-2-one | 2 - 3-benzyl-4-[(Z)-N-(2,4-dinitroanilino)-C-phenylcarbonimidoyl]oxolan-2-one
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off