N-[(Z)-(5-bromo-8-nitronaphthalen-1-yl)methylideneamino]-4-nitroaniline
Formula:C17H11N4O4Br
Mutagenic:none
Tumorigenic:high
Reproductive Effective:none
N-[(Z)-(5-bromo-8-nitronaphthalen-1-yl)methylideneamino]-4-nitroaniline is a drug-like molecule.
| MolName | N-[(Z)-(5-bromo-8-nitronaphthalen-1-yl)methylideneamino]-4-nitroaniline |
| MolecularFormula | C17H11N4O4Br |
| Smiles | [O-][N+](c(cc1)ccc1N/N=C\c(cccc12)c1c([N+]([O-])=O)ccc2Br)=O |
| InChI | InChI=1S/C17H11BrN4O4/c18-15-8-9-16(22(25)26)17-11(2-1-3-14(15)17)10-19-20-12-4-6-13(7-5-12)21(23)24/h1-10,20H |
| InChIK | NSKRDSRQVXQTJI-UHFFFAOYSA-N |
| TotalMolweight | 415.202 |
| Molweight | 415.202 |
| MonoisotopicMass | 413.996367 |
| CLogP | 4.9173 |
| CLogS | -6.509 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 269.81 |
| Relative PSA | 0.31063 |
| PolarSurfaceArea | 116.03 |
| Druglikeness | -4.9221 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.53846 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| AcidicOxygens | 2 |
| StereoCon |
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1 - N-[(Z)-(5-bromo-8-nitronaphthalen-1-yl)methylideneamino]-4-nitroaniline | 2 - N-[(Z)-(5-bromo-8-nitronaphthalen-1-yl)methylideneamino]-4-nitroaniline
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