(4-nitrophenyl)methyl (E)-3-(3-fluorophenyl)prop-2-enoate
Formula:C16H12NO4F
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(4-nitrophenyl)methyl (E)-3-(3-fluorophenyl)prop-2-enoate is a drug-like molecule.
| MolName | (4-nitrophenyl)methyl (E)-3-(3-fluorophenyl)prop-2-enoate |
| MolecularFormula | C16H12NO4F |
| Smiles | [O-][N+](c1ccc(COC(/C=C/c2cccc(F)c2)=O)cc1)=O |
| InChI | InChI=1S/C16H12FNO4/c17-14-3-1-2-12(10-14)6-9-16(19)22-11-13-4-7-15(8-5-13)18(20)21/h1-10H,11H2 |
| InChIK | SDOGYAPCQIHPPM-UHFFFAOYSA-N |
| TotalMolweight | 301.272 |
| Molweight | 301.272 |
| MonoisotopicMass | 301.075037 |
| CLogP | 2.4991 |
| CLogS | -4.224 |
| H Acceptors | 5 |
| TotalSurfaceArea | 231.05 |
| Relative PSA | 0.23138 |
| PolarSurfaceArea | 72.12 |
| Druglikeness | -9.5095 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.68182 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 6 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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