(E)-2-hydroxy-3-(4-nitrophenoxy)-3-oxoprop-1-ene-1-diazonium
Formula:C9H6N3O5
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-2-hydroxy-3-(4-nitrophenoxy)-3-oxoprop-1-ene-1-diazonium is a drug-like molecule.
| MolName | (E)-2-hydroxy-3-(4-nitrophenoxy)-3-oxoprop-1-ene-1-diazonium |
| MolecularFormula | C9H6N3O5 |
| Smiles | N#[N+]/C=C(\C(Oc(cc1)ccc1[N+]([O-])=O)=O)/O |
| InChI | InChI=1S/C9H5N3O5/c10-11-5-8(13)9(14)17-7-3-1-6(2-4-7)12(15)16/h1-5H/p+1 |
| InChIK | VCRPKWLNHWPCSR-UHFFFAOYSA-O |
| TotalMolweight | 236.163 |
| Molweight | 236.163 |
| MonoisotopicMass | 236.030747 |
| CLogP | -0.0858 |
| CLogS | -2.4 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 180.31 |
| Relative PSA | 0.54284 |
| PolarSurfaceArea | 120.5 |
| Druglikeness | -7.2895 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.70588 |
| Fragments | 1 |
| Non HAtoms | 17 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 4 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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