4-nitro-N-[(E)-[phenyl(3-tricyclo[2.2.1.02,6]heptanyl)methylidene]amino]aniline
Formula:C20H19N3O2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-nitro-N-[(E)-[phenyl(3-tricyclo[2.2.1.02,6]heptanyl)methylidene]amino]aniline is a drug-like molecule.
| MolName | 4-nitro-N-[(E)-[phenyl(3-tricyclo[2.2.1.02,6]heptanyl)methylidene]amino]aniline |
| MolecularFormula | C20H19N3O2 |
| Smiles | [O-][N+](c(cc1)ccc1N/N=C(\C1C2CC3C1C3C2)/c1ccccc1)=O |
| InChI | InChI=1S/C20H19N3O2/c24-23(25)15-8-6-14(7-9-15)21-22-20(12-4-2-1-3-5-12)18-13-10-16-17(11-13)19(16)18/h1-9,13,16-19,21H,10-11H2 |
| InChIK | FVBFLXKXNFGGAS-UHFFFAOYSA-N |
| TotalMolweight | 333.39 |
| Molweight | 333.39 |
| MonoisotopicMass | 333.147727 |
| CLogP | 4.6661 |
| CLogS | -5.297 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 240.64 |
| Relative PSA | 0.22187 |
| PolarSurfaceArea | 70.21 |
| Druglikeness | -3.63 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.52 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| StereoCenters | 3 |
| Rotatable Bond | 5 |
| Rings Closures | 5 |
| Small Rings | 9 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 8 |
| Symmetricatoms | 6 |
| AcidicOxygens | 1 |
| StereoCon | unknown chirality |
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1 - 4-nitro-N-[(E)-[phenyl(3-tricyclo[2.2.1.02,6]heptanyl)methylidene]amino]aniline | 2 - 4-nitro-N-[(E)-[phenyl(3-tricyclo[2.2.1.02,6]heptanyl)methylidene]amino]aniline
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