N-[(Z)-(5-bromo-8-nitronaphthalen-1-yl)methylideneamino]-2,4-dinitroaniline
Formula:C17H10N5O6Br
Mutagenic:none
Tumorigenic:high
Reproductive Effective:none
N-[(Z)-(5-bromo-8-nitronaphthalen-1-yl)methylideneamino]-2,4-dinitroaniline is not a drug-like molecule.
| MolName | N-[(Z)-(5-bromo-8-nitronaphthalen-1-yl)methylideneamino]-2,4-dinitroaniline |
| MolecularFormula | C17H10N5O6Br |
| Smiles | [O-][N+](c(cc1)cc([N+]([O-])=O)c1N/N=C\c(cccc12)c1c([N+]([O-])=O)ccc2Br)=O |
| InChI | InChI=1S/C17H10BrN5O6/c18-13-5-7-15(22(26)27)17-10(2-1-3-12(13)17)9-19-20-14-6-4-11(21(24)25)8-16(14)23(28)29/h1-9,20H |
| InChIK | WYSNQULQYZQYPZ-UHFFFAOYSA-N |
| TotalMolweight | 460.199 |
| Molweight | 460.199 |
| MonoisotopicMass | 458.981446 |
| CLogP | 3.9957 |
| CLogS | -6.969 |
| H Acceptors | 11 |
| H Donors | 1 |
| TotalSurfaceArea | 293.48 |
| Relative PSA | 0.38923 |
| PolarSurfaceArea | 161.85 |
| Druglikeness | -4.9221 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.48276 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 12 |
| Electronegative Atoms | 12 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 3 |
| AcidicOxygens | 3 |
| StereoCon |
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