[1-[(Z)-(1,3-dioxoisoindol-2-yl)iminomethyl]naphthalen-2-yl] 4-nitrobenzenesulfonate
Formula:C25H15N3O7S
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
[1-[(Z)-(1,3-dioxoisoindol-2-yl)iminomethyl]naphthalen-2-yl] 4-nitrobenzenesulfonate is not a drug-like molecule.
| MolName | [1-[(Z)-(1,3-dioxoisoindol-2-yl)iminomethyl]naphthalen-2-yl] 4-nitrobenzenesulfonate |
| MolecularFormula | C25H15N3O7S |
| Smiles | [O-][N+](c(cc1)ccc1S(Oc1c(/C=N\N(C(c2c3cccc2)=O)C3=O)c2ccccc2cc1)(=O)=O)=O |
| InChI | InChI=1S/C25H15N3O7S/c29-24-20-7-3-4-8-21(20)25(30)27(24)26-15-22-19-6-2-1-5-16(19)9-14-23(22)35-36(33,34)18-12-10-17(11-13-18)28(31)32/h1-15H |
| InChIK | LIPWNZLOVNHNRC-UHFFFAOYSA-N |
| TotalMolweight | 501.474 |
| Molweight | 501.474 |
| MonoisotopicMass | 501.063072 |
| CLogP | 3.8034 |
| CLogS | -6.422 |
| H Acceptors | 10 |
| TotalSurfaceArea | 346.69 |
| Relative PSA | 0.31769 |
| PolarSurfaceArea | 147.31 |
| Druglikeness | -14.756 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.47222 |
| Fragments | 1 |
| Non HAtoms | 36 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 6 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 22 |
| Sp3Atoms | 3 |
| Symmetricatoms | 8 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - [1-[(Z)-(1,3-dioxoisoindol-2-yl)iminomethyl]naphthalen-2-yl] 4-nitrobenzenesulfonate | 2 - [1-[(Z)-(1,3-dioxoisoindol-2-yl)iminomethyl]naphthalen-2-yl] 4-nitrobenzenesulfonate
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off