N-[(E)-[(E)-1,3-diphenylprop-2-enylidene]amino]-2,4-dinitroaniline
Formula:C21H16N4O4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(E)-[(E)-1,3-diphenylprop-2-enylidene]amino]-2,4-dinitroaniline is a drug-like molecule.
| MolName | N-[(E)-[(E)-1,3-diphenylprop-2-enylidene]amino]-2,4-dinitroaniline |
| MolecularFormula | C21H16N4O4 |
| Smiles | [O-][N+](c(cc1)cc([N+]([O-])=O)c1N/N=C(\C=C\c1ccccc1)/c1ccccc1)=O |
| InChI | InChI=1S/C21H16N4O4/c26-24(27)18-12-14-20(21(15-18)25(28)29)23-22-19(17-9-5-2-6-10-17)13-11-16-7-3-1-4-8-16/h1-15,23H |
| InChIK | DOFSKZGGZIADCE-UHFFFAOYSA-N |
| TotalMolweight | 388.382 |
| Molweight | 388.382 |
| MonoisotopicMass | 388.117156 |
| CLogP | 4.7086 |
| CLogS | -5.969 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 301.05 |
| Relative PSA | 0.27839 |
| PolarSurfaceArea | 116.03 |
| Druglikeness | -3.9875 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.51724 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 2 |
| Symmetricatoms | 4 |
| AcidicOxygens | 2 |
| StereoCon |
Click to Load Molecule:
1 - N-[(E)-[(E)-1,3-diphenylprop-2-enylidene]amino]-2,4-dinitroaniline | 2 - N-[(E)-[(E)-1,3-diphenylprop-2-enylidene]amino]-2,4-dinitroaniline
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off