(E)-3-[4-[(3-nitrophenyl)methoxy]phenyl]prop-2-enenitrile
Formula:C16H12N2O3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-3-[4-[(3-nitrophenyl)methoxy]phenyl]prop-2-enenitrile is a drug-like molecule.
| MolName | (E)-3-[4-[(3-nitrophenyl)methoxy]phenyl]prop-2-enenitrile |
| MolecularFormula | C16H12N2O3 |
| Smiles | N#C/C=C/c(cc1)ccc1OCc1cccc([N+]([O-])=O)c1 |
| InChI | InChI=1S/C16H12N2O3/c17-10-2-4-13-6-8-16(9-7-13)21-12-14-3-1-5-15(11-14)18(19)20/h1-9,11H,12H2 |
| InChIK | BOIONEMELFUUKZ-UHFFFAOYSA-N |
| TotalMolweight | 280.282 |
| Molweight | 280.282 |
| MonoisotopicMass | 280.084793 |
| CLogP | 2.4223 |
| CLogS | -4.473 |
| H Acceptors | 5 |
| TotalSurfaceArea | 228.66 |
| Relative PSA | 0.23607 |
| PolarSurfaceArea | 78.84 |
| Druglikeness | -11.02 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.71429 |
| Fragments | 1 |
| Non HAtoms | 21 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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