N-[(Z)-[5-(2,3-dichlorophenyl)furan-2-yl]methylideneamino]-2,4-dinitroaniline
Formula:C17H10N4O5Cl2
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
N-[(Z)-[5-(2,3-dichlorophenyl)furan-2-yl]methylideneamino]-2,4-dinitroaniline is not a drug-like molecule.
| MolName | N-[(Z)-[5-(2,3-dichlorophenyl)furan-2-yl]methylideneamino]-2,4-dinitroaniline |
| MolecularFormula | C17H10N4O5Cl2 |
| Smiles | [O-][N+](c(cc1)cc([N+]([O-])=O)c1N/N=C\c1ccc(-c2cccc(Cl)c2Cl)o1)=O |
| InChI | InChI=1S/C17H10Cl2N4O5/c18-13-3-1-2-12(17(13)19)16-7-5-11(28-16)9-20-21-14-6-4-10(22(24)25)8-15(14)23(26)27/h1-9,21H |
| InChIK | BCGBJZXXPPMUIR-UHFFFAOYSA-N |
| TotalMolweight | 421.195 |
| Molweight | 421.195 |
| MonoisotopicMass | 420.002825 |
| CLogP | 5.1486 |
| CLogS | -7.001 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 296.87 |
| Relative PSA | 0.32984 |
| PolarSurfaceArea | 129.17 |
| Druglikeness | -0.73772 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.57143 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 2 |
| AcidicOxygens | 2 |
| StereoCon |
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1 - N-[(Z)-[5-(2,3-dichlorophenyl)furan-2-yl]methylideneamino]-2,4-dinitroaniline | 2 - N-[(Z)-[5-(2,3-dichlorophenyl)furan-2-yl]methylideneamino]-2,4-dinitroaniline
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