[2-(2-cyanoanilino)-2-oxoethyl] (4E)-4-[(4-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
Formula:C30H22N4O5
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[2-(2-cyanoanilino)-2-oxoethyl] (4E)-4-[(4-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate is not a drug-like molecule.
| MolName | [2-(2-cyanoanilino)-2-oxoethyl] (4E)-4-[(4-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate |
| MolecularFormula | C30H22N4O5 |
| Smiles | N#Cc(cccc1)c1NC(COC(c1c(CCC/C2=C\c(cc3)ccc3[N+]([O-])=O)c2nc2ccccc12)=O)=O |
| InChI | InChI=1S/C30H22N4O5/c31-17-21-6-1-3-10-25(21)32-27(35)18-39-30(36)28-23-8-2-4-11-26(23)33-29-20(7-5-9-24(28)29)16-19-12-14-22(15-13-19)34(37)38/h1-4,6,8,10-16H,5,7,9,18H2,(H,32,35) |
| InChIK | PPXYFOOJYWBNGV-UHFFFAOYSA-N |
| TotalMolweight | 518.528 |
| Molweight | 518.528 |
| MonoisotopicMass | 518.159021 |
| CLogP | 4.3026 |
| CLogS | -7.448 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 394.73 |
| Relative PSA | 0.25965 |
| PolarSurfaceArea | 137.9 |
| Druglikeness | -9.3323 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.51282 |
| Fragments | 1 |
| Non HAtoms | 39 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 7 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 22 |
| Sp3Atoms | 6 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - [2-(2-cyanoanilino)-2-oxoethyl] (4E)-4-[(4-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate | 2 - [2-(2-cyanoanilino)-2-oxoethyl] (4E)-4-[(4-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
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