(E)-4-[4-(2,4-dinitroanilino)anilino]-4-oxobut-2-enoic acid
Formula:C16H12N4O7
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
(E)-4-[4-(2,4-dinitroanilino)anilino]-4-oxobut-2-enoic acid is not a drug-like molecule.
| MolName | (E)-4-[4-(2,4-dinitroanilino)anilino]-4-oxobut-2-enoic acid |
| MolecularFormula | C16H12N4O7 |
| Smiles | [O-][N+](c(cc1)cc([N+]([O-])=O)c1Nc(cc1)ccc1NC(/C=C/C(O)=O)=O)=O |
| InChI | InChI=1S/C16H12N4O7/c21-15(7-8-16(22)23)18-11-3-1-10(2-4-11)17-13-6-5-12(19(24)25)9-14(13)20(26)27/h1-9,17H,(H,18,21)(H,22,23) |
| InChIK | CINWJNUJCYISJS-UHFFFAOYSA-N |
| TotalMolweight | 372.292 |
| Molweight | 372.292 |
| MonoisotopicMass | 372.070601 |
| CLogP | 0.4308 |
| CLogS | -4.243 |
| H Acceptors | 11 |
| H Donors | 3 |
| TotalSurfaceArea | 271.63 |
| Relative PSA | 0.4526 |
| PolarSurfaceArea | 170.07 |
| Druglikeness | -3.9238 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.62963 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 7 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Amines | 1 |
| Aromatic Amines | 1 |
| AcidicOxygens | 3 |
| StereoCon |
Click to Load Molecule:
1 - (E)-4-[4-(2,4-dinitroanilino)anilino]-4-oxobut-2-enoic acid | 2 - (E)-4-[4-(2,4-dinitroanilino)anilino]-4-oxobut-2-enoic acid
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off