N-[(Z)-[2-[3-(2-chlorophenoxy)propoxy]phenyl]methylideneamino]-4-nitroaniline
Formula:C22H20N3O4Cl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-[2-[3-(2-chlorophenoxy)propoxy]phenyl]methylideneamino]-4-nitroaniline is not a drug-like molecule.
| MolName | N-[(Z)-[2-[3-(2-chlorophenoxy)propoxy]phenyl]methylideneamino]-4-nitroaniline |
| MolecularFormula | C22H20N3O4Cl |
| Smiles | [O-][N+](c(cc1)ccc1N/N=C\c(cccc1)c1OCCCOc(cccc1)c1Cl)=O |
| InChI | InChI=1S/C22H20ClN3O4/c23-20-7-2-4-9-22(20)30-15-5-14-29-21-8-3-1-6-17(21)16-24-25-18-10-12-19(13-11-18)26(27)28/h1-4,6-13,16,25H,5,14-15H2 |
| InChIK | DNTBTMHMYDRDOK-UHFFFAOYSA-N |
| TotalMolweight | 425.871 |
| Molweight | 425.871 |
| MonoisotopicMass | 425.114234 |
| CLogP | 6.3347 |
| CLogS | -5.883 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 329.37 |
| Relative PSA | 0.22282 |
| PolarSurfaceArea | 88.67 |
| Druglikeness | -3.8602 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | low |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.66667 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 10 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 6 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - N-[(Z)-[2-[3-(2-chlorophenoxy)propoxy]phenyl]methylideneamino]-4-nitroaniline | 2 - N-[(Z)-[2-[3-(2-chlorophenoxy)propoxy]phenyl]methylideneamino]-4-nitroaniline
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