4-chloro-2-[(Z)-(1,3-dioxoisoindol-2-yl)iminomethyl]-6-nitrophenolate
Formula:C15H7N3O5Cl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-chloro-2-[(Z)-(1,3-dioxoisoindol-2-yl)iminomethyl]-6-nitrophenolate is a drug-like molecule.
| MolName | 4-chloro-2-[(Z)-(1,3-dioxoisoindol-2-yl)iminomethyl]-6-nitrophenolate |
| MolecularFormula | C15H7N3O5Cl |
| Smiles | [O-]c(c(/C=N\N(C(c1c2cccc1)=O)C2=O)cc(Cl)c1)c1[N+]([O-])=O |
| InChI | InChI=1S/C15H8ClN3O5/c16-9-5-8(13(20)12(6-9)19(23)24)7-17-18-14(21)10-3-1-2-4-11(10)15(18)22/h1-7,20H/p-1 |
| InChIK | FSWWIDUTCIMLHG-UHFFFAOYSA-M |
| TotalMolweight | 344.69 |
| Molweight | 344.69 |
| MonoisotopicMass | 344.007424 |
| CLogP | 0.4124 |
| CLogS | -4.482 |
| H Acceptors | 8 |
| TotalSurfaceArea | 236.7 |
| Relative PSA | 0.36265 |
| PolarSurfaceArea | 118.62 |
| Druglikeness | -1.3848 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 2 |
| Symmetricatoms | 5 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - 4-chloro-2-[(Z)-(1,3-dioxoisoindol-2-yl)iminomethyl]-6-nitrophenolate | 2 - 4-chloro-2-[(Z)-(1,3-dioxoisoindol-2-yl)iminomethyl]-6-nitrophenolate
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off