(8R)-6-[(Z)-(3-nitrophenyl)methylideneamino]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
Formula:C21H17N5O4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(8R)-6-[(Z)-(3-nitrophenyl)methylideneamino]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione is a drug-like molecule.
| MolName | (8R)-6-[(Z)-(3-nitrophenyl)methylideneamino]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione |
| MolecularFormula | C21H17N5O4 |
| Smiles | [O-][N+](c1cc(/C=N\N(CC(N(C2)[C@@H]3Cc4c2[nH]c2c4cccc2)=O)C3=O)ccc1)=O |
| InChI | InChI=1S/C21H17N5O4/c27-20-12-25(22-10-13-4-3-5-14(8-13)26(29)30)21(28)19-9-16-15-6-1-2-7-17(15)23-18(16)11-24(19)20/h1-8,10,19,23H,9,11-12H2/t19-/m1/s1 |
| InChIK | YXUHJRBUYFGZEI-LJQANCHMSA-N |
| TotalMolweight | 403.397 |
| Molweight | 403.397 |
| MonoisotopicMass | 403.128055 |
| CLogP | 0.8929 |
| CLogS | -4.056 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 288.5 |
| Relative PSA | 0.30884 |
| PolarSurfaceArea | 114.59 |
| Druglikeness | 2.4389 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.53333 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| StereoCenters | 1 |
| Rotatable Bond | 3 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 5 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon | this enantiomer |
Click to Load Molecule:
1 - (8R)-6-[(Z)-(3-nitrophenyl)methylideneamino]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione | 2 - (8R)-6-[(Z)-(3-nitrophenyl)methylideneamino]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
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