N-[(E)-1,4-diphenylbut-3-yn-2-ylideneamino]-2,4-dinitroaniline
Formula:C22H16N4O4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(E)-1,4-diphenylbut-3-yn-2-ylideneamino]-2,4-dinitroaniline is a drug-like molecule.
| MolName | N-[(E)-1,4-diphenylbut-3-yn-2-ylideneamino]-2,4-dinitroaniline |
| MolecularFormula | C22H16N4O4 |
| Smiles | [O-][N+](c(cc1)cc([N+]([O-])=O)c1N/N=C(\Cc1ccccc1)/C#Cc1ccccc1)=O |
| InChI | InChI=1S/C22H16N4O4/c27-25(28)20-13-14-21(22(16-20)26(29)30)24-23-19(15-18-9-5-2-6-10-18)12-11-17-7-3-1-4-8-17/h1-10,13-14,16,24H,15H2 |
| InChIK | OZTNJNQZPUVPGA-UHFFFAOYSA-N |
| TotalMolweight | 400.393 |
| Molweight | 400.393 |
| MonoisotopicMass | 400.117156 |
| CLogP | 4.929 |
| CLogS | -6.097 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 318.11 |
| Relative PSA | 0.26346 |
| PolarSurfaceArea | 116.03 |
| Druglikeness | -7.6932 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 3 |
| Symmetricatoms | 4 |
| AcidicOxygens | 2 |
| StereoCon |
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1 - N-[(E)-1,4-diphenylbut-3-yn-2-ylideneamino]-2,4-dinitroaniline | 2 - N-[(E)-1,4-diphenylbut-3-yn-2-ylideneamino]-2,4-dinitroaniline
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