(4E)-4-[(4-cyanophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid
Formula:C22H16N2O2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(4E)-4-[(4-cyanophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid is a drug-like molecule.
| MolName | (4E)-4-[(4-cyanophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid |
| MolecularFormula | C22H16N2O2 |
| Smiles | N#Cc1ccc(/C=C2/c3nc4ccccc4c(C(O)=O)c3CCC2)cc1 |
| InChI | InChI=1S/C22H16N2O2/c23-13-15-10-8-14(9-11-15)12-16-4-3-6-18-20(22(25)26)17-5-1-2-7-19(17)24-21(16)18/h1-2,5,7-12H,3-4,6H2,(H,25,26) |
| InChIK | OGVKWPRMWYBFAO-UHFFFAOYSA-N |
| TotalMolweight | 340.381 |
| Molweight | 340.381 |
| MonoisotopicMass | 340.121178 |
| CLogP | 4.0039 |
| CLogS | -5.586 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 264.68 |
| Relative PSA | 0.19144 |
| PolarSurfaceArea | 73.98 |
| Druglikeness | -7.4542 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.53846 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| Rotatable Bond | 2 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 4 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (4E)-4-[(4-cyanophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid | 2 - (4E)-4-[(4-cyanophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid
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