N-[(Z)-[2-(azepan-1-yl)-5-nitrophenyl]methylideneamino]-2-(4-chlorophenoxy)acetamide
Formula:C21H23N4O4Cl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
N-[(Z)-[2-(azepan-1-yl)-5-nitrophenyl]methylideneamino]-2-(4-chlorophenoxy)acetamide is a drug-like molecule.
| MolName | N-[(Z)-[2-(azepan-1-yl)-5-nitrophenyl]methylideneamino]-2-(4-chlorophenoxy)acetamide |
| MolecularFormula | C21H23N4O4Cl |
| Smiles | [O-][N+](c(cc1)cc(/C=N\NC(COc(cc2)ccc2Cl)=O)c1N1CCCCCC1)=O |
| InChI | InChI=1S/C21H23ClN4O4/c22-17-5-8-19(9-6-17)30-15-21(27)24-23-14-16-13-18(26(28)29)7-10-20(16)25-11-3-1-2-4-12-25/h5-10,13-14H,1-4,11-12,15H2,(H,24,27) |
| InChIK | DIOHGTWBCBEBKM-UHFFFAOYSA-N |
| TotalMolweight | 430.891 |
| Molweight | 430.891 |
| MonoisotopicMass | 430.140783 |
| CLogP | 3.6359 |
| CLogS | -5.959 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 329.2 |
| Relative PSA | 0.24295 |
| PolarSurfaceArea | 99.75 |
| Druglikeness | -3.3934 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.56667 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 10 |
| Symmetricatoms | 5 |
| Amines | 1 |
| Aromatic Amines | 1 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - N-[(Z)-[2-(azepan-1-yl)-5-nitrophenyl]methylideneamino]-2-(4-chlorophenoxy)acetamide | 2 - N-[(Z)-[2-(azepan-1-yl)-5-nitrophenyl]methylideneamino]-2-(4-chlorophenoxy)acetamide
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off