N-[(E)-[(E)-3-(4-fluorophenyl)-1-phenylprop-2-enylidene]amino]-2,4-dinitroaniline
Formula:C21H15N4O4F
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(E)-[(E)-3-(4-fluorophenyl)-1-phenylprop-2-enylidene]amino]-2,4-dinitroaniline is a drug-like molecule.
| MolName | N-[(E)-[(E)-3-(4-fluorophenyl)-1-phenylprop-2-enylidene]amino]-2,4-dinitroaniline |
| MolecularFormula | C21H15N4O4F |
| Smiles | [O-][N+](c(cc1)cc([N+]([O-])=O)c1N/N=C(\C=C\c(cc1)ccc1F)/c1ccccc1)=O |
| InChI | InChI=1S/C21H15FN4O4/c22-17-9-6-15(7-10-17)8-12-19(16-4-2-1-3-5-16)23-24-20-13-11-18(25(27)28)14-21(20)26(29)30/h1-14,24H |
| InChIK | RDPSSTMFRFJDMT-UHFFFAOYSA-N |
| TotalMolweight | 406.372 |
| Molweight | 406.372 |
| MonoisotopicMass | 406.107734 |
| CLogP | 4.8094 |
| CLogS | -6.283 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 307.4 |
| Relative PSA | 0.27264 |
| PolarSurfaceArea | 116.03 |
| Druglikeness | -5.3275 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.53333 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 2 |
| Symmetricatoms | 4 |
| AcidicOxygens | 2 |
| StereoCon |
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1 - N-[(E)-[(E)-3-(4-fluorophenyl)-1-phenylprop-2-enylidene]amino]-2,4-dinitroaniline | 2 - N-[(E)-[(E)-3-(4-fluorophenyl)-1-phenylprop-2-enylidene]amino]-2,4-dinitroaniline
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