N-[2-[(2Z)-2-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]hydrazinyl]-2-oxoethyl]-3-fluorobenzamide
Formula:C22H16N5O7F
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[2-[(2Z)-2-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]hydrazinyl]-2-oxoethyl]-3-fluorobenzamide is not a drug-like molecule.
| MolName | N-[2-[(2Z)-2-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]hydrazinyl]-2-oxoethyl]-3-fluorobenzamide |
| MolecularFormula | C22H16N5O7F |
| Smiles | [O-][N+](c(cc1)cc([N+]([O-])=O)c1Oc1cccc(/C=N\NC(CNC(c2cccc(F)c2)=O)=O)c1)=O |
| InChI | InChI=1S/C22H16FN5O7/c23-16-5-2-4-15(10-16)22(30)24-13-21(29)26-25-12-14-3-1-6-18(9-14)35-20-8-7-17(27(31)32)11-19(20)28(33)34/h1-12H,13H2,(H,24,30)(H,26,29) |
| InChIK | RKYPHKIEGLJQLA-UHFFFAOYSA-N |
| TotalMolweight | 481.395 |
| Molweight | 481.395 |
| MonoisotopicMass | 481.103378 |
| CLogP | 1.9385 |
| CLogS | -7.019 |
| H Acceptors | 12 |
| H Donors | 2 |
| TotalSurfaceArea | 353.41 |
| Relative PSA | 0.37166 |
| PolarSurfaceArea | 171.43 |
| Druglikeness | -1.1877 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 35 |
| NonCHAtoms | 13 |
| Electronegative Atoms | 13 |
| Rotatable Bond | 9 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 4 |
| Amides | 1 |
| AcidicOxygens | 2 |
| StereoCon |
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1 - N-[2-[(2Z)-2-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]hydrazinyl]-2-oxoethyl]-3-fluorobenzamide | 2 - N-[2-[(2Z)-2-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]hydrazinyl]-2-oxoethyl]-3-fluorobenzamide
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