5-[(Z)-1-chloro-2-phenylethenyl]-6-nitro-1-oxido-2-phenylindol-1-ium-3-one
Formula:C22H13N2O4Cl
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
5-[(Z)-1-chloro-2-phenylethenyl]-6-nitro-1-oxido-2-phenylindol-1-ium-3-one is a drug-like molecule.
| MolName | 5-[(Z)-1-chloro-2-phenylethenyl]-6-nitro-1-oxido-2-phenylindol-1-ium-3-one |
| MolecularFormula | C22H13N2O4Cl |
| Smiles | [O-][N+](c(cc(c(C1=O)c2)[N+]([O-])=C1c1ccccc1)c2/C(/Cl)=C/c1ccccc1)=O |
| InChI | InChI=1S/C22H13ClN2O4/c23-18(11-14-7-3-1-4-8-14)16-12-17-19(13-20(16)25(28)29)24(27)21(22(17)26)15-9-5-2-6-10-15/h1-13H |
| InChIK | TZHAJWKTJJMASZ-UHFFFAOYSA-N |
| TotalMolweight | 404.808 |
| Molweight | 404.808 |
| MonoisotopicMass | 404.056385 |
| CLogP | 4.0178 |
| CLogS | -5.963 |
| H Acceptors | 6 |
| TotalSurfaceArea | 289.67 |
| Relative PSA | 0.21003 |
| PolarSurfaceArea | 91.64 |
| Druglikeness | -4.6983 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | allyl/benzyl chloride; aromatic nitro; nitrone |
| Shape Index | 0.51724 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 2 |
| Symmetricatoms | 4 |
| AcidicOxygens | 2 |
| StereoCon |
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