(3S)-N-[(Z)-[1-(4-nitrophenyl)pyrrol-2-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
Formula:C20H16N4O5
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(3S)-N-[(Z)-[1-(4-nitrophenyl)pyrrol-2-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is a drug-like molecule.
| MolName | (3S)-N-[(Z)-[1-(4-nitrophenyl)pyrrol-2-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide |
| MolecularFormula | C20H16N4O5 |
| Smiles | [O-][N+](c(cc1)ccc1-n1c(/C=N\NC([C@H]2Oc(cccc3)c3OC2)=O)ccc1)=O |
| InChI | InChI=1S/C20H16N4O5/c25-20(19-13-28-17-5-1-2-6-18(17)29-19)22-21-12-16-4-3-11-23(16)14-7-9-15(10-8-14)24(26)27/h1-12,19H,13H2,(H,22,25)/t19-/m0/s1 |
| InChIK | XXYXLMBKLBNHHN-IBGZPJMESA-N |
| TotalMolweight | 392.37 |
| Molweight | 392.37 |
| MonoisotopicMass | 392.112071 |
| CLogP | 2.061 |
| CLogS | -6.54 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 292.38 |
| Relative PSA | 0.31911 |
| PolarSurfaceArea | 110.67 |
| Druglikeness | 0.96115 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.62069 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| StereoCenters | 1 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 5 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon | this enantiomer |
Click to Load Molecule:
1 - (3S)-N-[(Z)-[1-(4-nitrophenyl)pyrrol-2-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide | 2 - (3S)-N-[(Z)-[1-(4-nitrophenyl)pyrrol-2-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
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