6-nitro-1-oxido-2-phenyl-5-[(E)-2-phenylethenyl]indol-1-ium-3-one
Formula:C22H14N2O4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
6-nitro-1-oxido-2-phenyl-5-[(E)-2-phenylethenyl]indol-1-ium-3-one is a drug-like molecule.
| MolName | 6-nitro-1-oxido-2-phenyl-5-[(E)-2-phenylethenyl]indol-1-ium-3-one |
| MolecularFormula | C22H14N2O4 |
| Smiles | [O-][N+](c(cc1[N+]([O-])=C2c3ccccc3)c(/C=C/c3ccccc3)cc1C2=O)=O |
| InChI | InChI=1S/C22H14N2O4/c25-22-18-13-17(12-11-15-7-3-1-4-8-15)19(24(27)28)14-20(18)23(26)21(22)16-9-5-2-6-10-16/h1-14H |
| InChIK | BHKGDKVRDXPUFI-UHFFFAOYSA-N |
| TotalMolweight | 370.363 |
| Molweight | 370.363 |
| MonoisotopicMass | 370.095358 |
| CLogP | 3.7391 |
| CLogS | -6.814 |
| H Acceptors | 6 |
| TotalSurfaceArea | 276.04 |
| Relative PSA | 0.2204 |
| PolarSurfaceArea | 91.64 |
| Druglikeness | -5.2557 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; nitrone |
| Shape Index | 0.53571 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| 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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