2-chloro-4-nitro-6-[[(E)-2-nitroethenyl]amino]phenolate
Formula:C8H5N3O5Cl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-chloro-4-nitro-6-[[(E)-2-nitroethenyl]amino]phenolate is a drug-like molecule.
| MolName | 2-chloro-4-nitro-6-[[(E)-2-nitroethenyl]amino]phenolate |
| MolecularFormula | C8H5N3O5Cl |
| Smiles | [O-]c(c(N/C=C/[N+]([O-])=O)cc([N+]([O-])=O)c1)c1Cl |
| InChI | InChI=1S/C8H6ClN3O5/c9-6-3-5(12(16)17)4-7(8(6)13)10-1-2-11(14)15/h1-4,10,13H/p-1 |
| InChIK | SLVPPKVOLHSCCK-UHFFFAOYSA-M |
| TotalMolweight | 258.597 |
| Molweight | 258.597 |
| MonoisotopicMass | 257.991774 |
| CLogP | -2.2988 |
| CLogS | -3.472 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 181.51 |
| Relative PSA | 0.477 |
| PolarSurfaceArea | 126.73 |
| Druglikeness | -5.993 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.58824 |
| Fragments | 1 |
| Non HAtoms | 17 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 4 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 3 |
| AcidicOxygens | 2 |
| StereoCon |
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1 - 2-chloro-4-nitro-6-[[(E)-2-nitroethenyl]amino]phenolate | 2 - 2-chloro-4-nitro-6-[[(E)-2-nitroethenyl]amino]phenolate
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