N-[(Z)-2-[1-(4-iodophenyl)tetrazol-5-yl]ethylideneamino]-2,4-dinitroaniline
Formula:C15H11N8O4I
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-2-[1-(4-iodophenyl)tetrazol-5-yl]ethylideneamino]-2,4-dinitroaniline is not a drug-like molecule.
| MolName | N-[(Z)-2-[1-(4-iodophenyl)tetrazol-5-yl]ethylideneamino]-2,4-dinitroaniline |
| MolecularFormula | C15H11N8O4I |
| Smiles | [O-][N+](c(cc1)cc([N+]([O-])=O)c1N/N=C\Cc1nnnn1-c(cc1)ccc1I)=O |
| InChI | InChI=1S/C15H11IN8O4/c16-10-1-3-11(4-2-10)22-15(19-20-21-22)7-8-17-18-13-6-5-12(23(25)26)9-14(13)24(27)28/h1-6,8-9,18H,7H2 |
| InChIK | WPUIVWVZVYQUEV-UHFFFAOYSA-N |
| TotalMolweight | 494.204 |
| Molweight | 494.204 |
| MonoisotopicMass | 493.9948 |
| CLogP | 1.9101 |
| CLogS | -4.555 |
| H Acceptors | 12 |
| H Donors | 1 |
| TotalSurfaceArea | 301.86 |
| Relative PSA | 0.40943 |
| PolarSurfaceArea | 159.63 |
| Druglikeness | -3.0657 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.60714 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 13 |
| Electronegative Atoms | 13 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 4 |
| AcidicOxygens | 2 |
| StereoCon |
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