(3Z)-4-nitro-3-(quinolin-2-ylmethylidene)isoindol-1-one
Formula:C18H11N3O3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(3Z)-4-nitro-3-(quinolin-2-ylmethylidene)isoindol-1-one is a drug-like molecule.
| MolName | (3Z)-4-nitro-3-(quinolin-2-ylmethylidene)isoindol-1-one |
| MolecularFormula | C18H11N3O3 |
| Smiles | [O-][N+](c1c(/C(/NC2=O)=C/c3nc4ccccc4cc3)c2ccc1)=O |
| InChI | InChI=1S/C18H11N3O3/c22-18-13-5-3-7-16(21(23)24)17(13)15(20-18)10-12-9-8-11-4-1-2-6-14(11)19-12/h1-10H,(H,20,22) |
| InChIK | GCSHNQBMOPLRDP-UHFFFAOYSA-N |
| TotalMolweight | 317.303 |
| Molweight | 317.303 |
| MonoisotopicMass | 317.080042 |
| CLogP | 2.6154 |
| CLogS | -4.833 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 230.47 |
| Relative PSA | 0.28589 |
| PolarSurfaceArea | 87.81 |
| Druglikeness | -3.1052 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 2 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 1 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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