2,4-dinitro-N-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]aniline
Formula:C20H16N4O5
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2,4-dinitro-N-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]aniline is a drug-like molecule.
| MolName | 2,4-dinitro-N-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]aniline |
| MolecularFormula | C20H16N4O5 |
| Smiles | [O-][N+](c(cc1)cc([N+]([O-])=O)c1N/N=C\c1cc(OCc2ccccc2)ccc1)=O |
| InChI | InChI=1S/C20H16N4O5/c25-23(26)17-9-10-19(20(12-17)24(27)28)22-21-13-16-7-4-8-18(11-16)29-14-15-5-2-1-3-6-15/h1-13,22H,14H2 |
| InChIK | WIYMNGHDMRHUOK-UHFFFAOYSA-N |
| TotalMolweight | 392.37 |
| Molweight | 392.37 |
| MonoisotopicMass | 392.112071 |
| CLogP | 4.3458 |
| CLogS | -5.41 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 300.1 |
| Relative PSA | 0.3126 |
| PolarSurfaceArea | 125.26 |
| Druglikeness | -3.5799 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.62069 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 8 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 4 |
| Symmetricatoms | 2 |
| AcidicOxygens | 2 |
| StereoCon |
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1 - 2,4-dinitro-N-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]aniline | 2 - 2,4-dinitro-N-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]aniline
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