N-[(Z)-1H-cyclobuta[a]naphthalen-2-ylideneamino]-2,4-dinitroaniline
Formula:C18H12N4O4
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
N-[(Z)-1H-cyclobuta[a]naphthalen-2-ylideneamino]-2,4-dinitroaniline is a drug-like molecule.
| MolName | N-[(Z)-1H-cyclobuta[a]naphthalen-2-ylideneamino]-2,4-dinitroaniline |
| MolecularFormula | C18H12N4O4 |
| Smiles | [O-][N+](c(cc1)cc([N+]([O-])=O)c1N/N=C(/C1)\c2c1c1ccccc1cc2)=O |
| InChI | InChI=1S/C18H12N4O4/c23-21(24)12-6-8-16(18(9-12)22(25)26)19-20-17-10-15-13-4-2-1-3-11(13)5-7-14(15)17/h1-9,19H,10H2 |
| InChIK | VRLJRGYDGDSNPE-UHFFFAOYSA-N |
| TotalMolweight | 348.317 |
| Molweight | 348.317 |
| MonoisotopicMass | 348.085856 |
| CLogP | 4.1808 |
| CLogS | -6.084 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 249.65 |
| Relative PSA | 0.33571 |
| PolarSurfaceArea | 116.03 |
| Druglikeness | -3.9632 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.57692 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 3 |
| AcidicOxygens | 2 |
| StereoCon |
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