1-nitro-3-[[4-[(E)-2-nitroethenyl]phenoxy]methyl]benzene
Formula:C15H12N2O5
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
1-nitro-3-[[4-[(E)-2-nitroethenyl]phenoxy]methyl]benzene is a drug-like molecule.
| MolName | 1-nitro-3-[[4-[(E)-2-nitroethenyl]phenoxy]methyl]benzene |
| MolecularFormula | C15H12N2O5 |
| Smiles | [O-][N+](/C=C/c(cc1)ccc1OCc1cccc([N+]([O-])=O)c1)=O |
| InChI | InChI=1S/C15H12N2O5/c18-16(19)9-8-12-4-6-15(7-5-12)22-11-13-2-1-3-14(10-13)17(20)21/h1-10H,11H2 |
| InChIK | KJINXTDQRQOISL-UHFFFAOYSA-N |
| TotalMolweight | 300.269 |
| Molweight | 300.269 |
| MonoisotopicMass | 300.074623 |
| CLogP | 1.1963 |
| CLogS | -4.427 |
| H Acceptors | 7 |
| TotalSurfaceArea | 230.62 |
| Relative PSA | 0.30717 |
| PolarSurfaceArea | 100.87 |
| Druglikeness | -7.1421 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.68182 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 6 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 4 |
| Symmetricatoms | 2 |
| AcidicOxygens | 2 |
| StereoCon |
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