4-nitro-N-[(E)-6,7,8,9-tetrahydrobenzo[7]annulen-5-ylideneamino]aniline
Formula:C17H17N3O2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-nitro-N-[(E)-6,7,8,9-tetrahydrobenzo[7]annulen-5-ylideneamino]aniline is a drug-like molecule.
| MolName | 4-nitro-N-[(E)-6,7,8,9-tetrahydrobenzo[7]annulen-5-ylideneamino]aniline |
| MolecularFormula | C17H17N3O2 |
| Smiles | [O-][N+](c(cc1)ccc1N/N=C(\CCCC1)/c2c1cccc2)=O |
| InChI | InChI=1S/C17H17N3O2/c21-20(22)15-11-9-14(10-12-15)18-19-17-8-4-2-6-13-5-1-3-7-16(13)17/h1,3,5,7,9-12,18H,2,4,6,8H2 |
| InChIK | KMZCMULRYWHKIE-UHFFFAOYSA-N |
| TotalMolweight | 295.341 |
| Molweight | 295.341 |
| MonoisotopicMass | 295.132077 |
| CLogP | 4.934 |
| CLogS | -4.828 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 232.66 |
| Relative PSA | 0.22948 |
| PolarSurfaceArea | 70.21 |
| Druglikeness | -9.2232 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.59091 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 5 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 4-nitro-N-[(E)-6,7,8,9-tetrahydrobenzo[7]annulen-5-ylideneamino]aniline | 2 - 4-nitro-N-[(E)-6,7,8,9-tetrahydrobenzo[7]annulen-5-ylideneamino]aniline
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