N-[(Z)-(2,6-difluorophenyl)methylideneamino]-2,4-dinitroaniline
Formula:C13H8N4O4F2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-(2,6-difluorophenyl)methylideneamino]-2,4-dinitroaniline is a drug-like molecule.
| MolName | N-[(Z)-(2,6-difluorophenyl)methylideneamino]-2,4-dinitroaniline |
| MolecularFormula | C13H8N4O4F2 |
| Smiles | [O-][N+](c(cc1)cc([N+]([O-])=O)c1N/N=C\c(c(F)ccc1)c1F)=O |
| InChI | InChI=1S/C13H8F2N4O4/c14-10-2-1-3-11(15)9(10)7-16-17-12-5-4-8(18(20)21)6-13(12)19(22)23/h1-7,17H |
| InChIK | CQRZJSJBVANWNR-UHFFFAOYSA-N |
| TotalMolweight | 322.227 |
| Molweight | 322.227 |
| MonoisotopicMass | 322.051362 |
| CLogP | 3.1993 |
| CLogS | -4.697 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 229.28 |
| Relative PSA | 0.36554 |
| PolarSurfaceArea | 116.03 |
| Druglikeness | -4.4721 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.56522 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 2 |
| Symmetricatoms | 3 |
| AcidicOxygens | 2 |
| StereoCon |
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1 - N-[(Z)-(2,6-difluorophenyl)methylideneamino]-2,4-dinitroaniline | 2 - N-[(Z)-(2,6-difluorophenyl)methylideneamino]-2,4-dinitroaniline
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