(3,5-dinitrophenyl) (E)-3-phenylprop-2-enoate
Formula:C15H10N2O6
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(3,5-dinitrophenyl) (E)-3-phenylprop-2-enoate is a drug-like molecule.
| MolName | (3,5-dinitrophenyl) (E)-3-phenylprop-2-enoate |
| MolecularFormula | C15H10N2O6 |
| Smiles | [O-][N+](c1cc([N+]([O-])=O)cc(OC(/C=C/c2ccccc2)=O)c1)=O |
| InChI | InChI=1S/C15H10N2O6/c18-15(7-6-11-4-2-1-3-5-11)23-14-9-12(16(19)20)8-13(10-14)17(21)22/h1-10H |
| InChIK | HHJDSWGNHRFQPD-UHFFFAOYSA-N |
| TotalMolweight | 314.252 |
| Molweight | 314.252 |
| MonoisotopicMass | 314.053888 |
| CLogP | 1.5761 |
| CLogS | -4.376 |
| H Acceptors | 8 |
| TotalSurfaceArea | 234.61 |
| Relative PSA | 0.35753 |
| PolarSurfaceArea | 117.94 |
| Druglikeness | -8.3166 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.56522 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 6 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 3 |
| Symmetricatoms | 7 |
| AcidicOxygens | 2 |
| StereoCon |
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