N-[(Z)-(5-bromonaphthalen-1-yl)methylideneamino]-2,4-dinitroaniline
Formula:C17H11N4O4Br
Mutagenic:none
Tumorigenic:high
Reproductive Effective:none
N-[(Z)-(5-bromonaphthalen-1-yl)methylideneamino]-2,4-dinitroaniline is a drug-like molecule.
| MolName | N-[(Z)-(5-bromonaphthalen-1-yl)methylideneamino]-2,4-dinitroaniline |
| MolecularFormula | C17H11N4O4Br |
| Smiles | [O-][N+](c(cc1)cc([N+]([O-])=O)c1N/N=C\c1c(cccc2Br)c2ccc1)=O |
| InChI | InChI=1S/C17H11BrN4O4/c18-15-6-2-4-13-11(3-1-5-14(13)15)10-19-20-16-8-7-12(21(23)24)9-17(16)22(25)26/h1-10,20H |
| InChIK | OKEITQVQQASTMF-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 |
| AcidicOxygens | 2 |
| StereoCon |
Click to Load Molecule:
1 - N-[(Z)-(5-bromonaphthalen-1-yl)methylideneamino]-2,4-dinitroaniline | 2 - N-[(Z)-(5-bromonaphthalen-1-yl)methylideneamino]-2,4-dinitroaniline
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off