(4E)-4-[(4-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid
Formula:C21H16N2O4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(4E)-4-[(4-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid is a drug-like molecule.
| MolName | (4E)-4-[(4-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid |
| MolecularFormula | C21H16N2O4 |
| Smiles | [O-][N+](c1ccc(/C=C2/c3nc4ccccc4c(C(O)=O)c3CCC2)cc1)=O |
| InChI | InChI=1S/C21H16N2O4/c24-21(25)19-16-5-1-2-7-18(16)22-20-14(4-3-6-17(19)20)12-13-8-10-15(11-9-13)23(26)27/h1-2,5,7-12H,3-4,6H2,(H,24,25) |
| InChIK | QPEPMDUUYSZMDB-UHFFFAOYSA-N |
| TotalMolweight | 360.368 |
| Molweight | 360.368 |
| MonoisotopicMass | 360.111008 |
| CLogP | 3.2467 |
| CLogS | -5.273 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 266.64 |
| Relative PSA | 0.25326 |
| PolarSurfaceArea | 96.01 |
| Druglikeness | -8.2366 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.51852 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 3 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 5 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 2 |
| StereoCon |
Click to Load Molecule:
1 - (4E)-4-[(4-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid | 2 - (4E)-4-[(4-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off