N-[(E)-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enylidene]amino]-4-fluorobenzamide
Formula:C17H13N2O3F
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
N-[(E)-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enylidene]amino]-4-fluorobenzamide is a drug-like molecule.
| MolName | N-[(E)-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enylidene]amino]-4-fluorobenzamide |
| MolecularFormula | C17H13N2O3F |
| Smiles | O=C(c(cc1)ccc1F)N/N=C/C=C/c(cc1)cc2c1OCO2 |
| InChI | InChI=1S/C17H13FN2O3/c18-14-6-4-13(5-7-14)17(21)20-19-9-1-2-12-3-8-15-16(10-12)23-11-22-15/h1-10H,11H2,(H,20,21) |
| InChIK | MDXHYSURFRNFHX-UHFFFAOYSA-N |
| TotalMolweight | 312.299 |
| Molweight | 312.299 |
| MonoisotopicMass | 312.091021 |
| CLogP | 3.4321 |
| CLogS | -5.038 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 240.1 |
| Relative PSA | 0.23328 |
| PolarSurfaceArea | 59.92 |
| Druglikeness | 2.934 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.69565 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| StereoCon |
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1 - N-[(E)-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enylidene]amino]-4-fluorobenzamide | 2 - N-[(E)-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enylidene]amino]-4-fluorobenzamide
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