(2-amino-2-oxoethyl) (4E)-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
Formula:C21H18N2O3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(2-amino-2-oxoethyl) (4E)-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate is a drug-like molecule.
| MolName | (2-amino-2-oxoethyl) (4E)-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate |
| MolecularFormula | C21H18N2O3S |
| Smiles | NC(COC(c1c(CCC/C2=C\c3cccs3)c2nc2ccccc12)=O)=O |
| InChI | InChI=1S/C21H18N2O3S/c22-18(24)12-26-21(25)19-15-7-1-2-9-17(15)23-20-13(5-3-8-16(19)20)11-14-6-4-10-27-14/h1-2,4,6-7,9-11H,3,5,8,12H2,(H2,22,24) |
| InChIK | RKXIMOYGFQNZTD-UHFFFAOYSA-N |
| TotalMolweight | 378.451 |
| Molweight | 378.451 |
| MonoisotopicMass | 378.103813 |
| CLogP | 3.195 |
| CLogS | -4.802 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 282.59 |
| Relative PSA | 0.29258 |
| PolarSurfaceArea | 110.52 |
| Druglikeness | 0.6576 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.48148 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 5 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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1 - (2-amino-2-oxoethyl) (4E)-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate | 2 - (2-amino-2-oxoethyl) (4E)-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
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