3-nitro-1-[(Z)-[(2-oxo-1H-quinoline-4-carbonyl)hydrazinylidene]methyl]-6,7,8,9-tetrahydrodibenzofuran-2-olate
Formula:C23H17N4O6
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
3-nitro-1-[(Z)-[(2-oxo-1H-quinoline-4-carbonyl)hydrazinylidene]methyl]-6,7,8,9-tetrahydrodibenzofuran-2-olate is a drug-like molecule.
| MolName | 3-nitro-1-[(Z)-[(2-oxo-1H-quinoline-4-carbonyl)hydrazinylidene]methyl]-6,7,8,9-tetrahydrodibenzofuran-2-olate |
| MolecularFormula | C23H17N4O6 |
| Smiles | [O-]c(c(/C=N\NC(C(c(cccc1)c1N1)=CC1=O)=O)c(c(CCCC1)c1o1)c1c1)c1[N+]([O-])=O |
| InChI | InChI=1S/C23H18N4O6/c28-20-9-14(12-5-1-3-7-16(12)25-20)23(30)26-24-11-15-21-13-6-2-4-8-18(13)33-19(21)10-17(22(15)29)27(31)32/h1,3,5,7,9-11,29H,2,4,6,8H2,(H,25,28)(H,26,30)/p-1 |
| InChIK | BPSMNYQMPVFNLX-UHFFFAOYSA-M |
| TotalMolweight | 445.41 |
| Molweight | 445.41 |
| MonoisotopicMass | 445.114811 |
| CLogP | 0.623 |
| CLogS | -6.147 |
| H Acceptors | 10 |
| H Donors | 2 |
| TotalSurfaceArea | 324.44 |
| Relative PSA | 0.36777 |
| PolarSurfaceArea | 152.58 |
| Druglikeness | -5.9229 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.45455 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 4 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 6 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 3-nitro-1-[(Z)-[(2-oxo-1H-quinoline-4-carbonyl)hydrazinylidene]methyl]-6,7,8,9-tetrahydrodibenzofuran-2-olate | 2 - 3-nitro-1-[(Z)-[(2-oxo-1H-quinoline-4-carbonyl)hydrazinylidene]methyl]-6,7,8,9-tetrahydrodibenzofuran-2-olate
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