(6-nitro-4H-1,3-benzodioxin-8-yl)methyl (4E)-4-(1,3-benzodioxol-5-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
Formula:C31H24N2O8
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl (4E)-4-(1,3-benzodioxol-5-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate is not a drug-like molecule.
| MolName | (6-nitro-4H-1,3-benzodioxin-8-yl)methyl (4E)-4-(1,3-benzodioxol-5-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate |
| MolecularFormula | C31H24N2O8 |
| Smiles | [O-][N+](c(cc1COC(c2c(CCC/C3=C\c(cc4)cc5c4OCO5)c3nc3ccccc23)=O)cc2c1OCOC2)=O |
| InChI | InChI=1S/C31H24N2O8/c34-31(38-15-21-13-22(33(35)36)12-20-14-37-16-41-30(20)21)28-23-5-1-2-7-25(23)32-29-19(4-3-6-24(28)29)10-18-8-9-26-27(11-18)40-17-39-26/h1-2,5,7-13H,3-4,6,14-17H2 |
| InChIK | QXNJAKRBJXSELV-UHFFFAOYSA-N |
| TotalMolweight | 552.538 |
| Molweight | 552.538 |
| MonoisotopicMass | 552.153268 |
| CLogP | 4.699 |
| CLogS | -8.14 |
| H Acceptors | 10 |
| TotalSurfaceArea | 398.09 |
| Relative PSA | 0.26233 |
| PolarSurfaceArea | 121.93 |
| Druglikeness | -7.9954 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.43902 |
| Fragments | 1 |
| Non HAtoms | 41 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 6 |
| Rings Closures | 7 |
| Small Rings | 7 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 22 |
| Sp3Atoms | 13 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - (6-nitro-4H-1,3-benzodioxin-8-yl)methyl (4E)-4-(1,3-benzodioxol-5-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate | 2 - (6-nitro-4H-1,3-benzodioxin-8-yl)methyl (4E)-4-(1,3-benzodioxol-5-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
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