(E)-3-[3-chloro-4-[(3-nitrophenyl)methoxy]phenyl]prop-2-enenitrile
Formula:C16H11N2O3Cl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-3-[3-chloro-4-[(3-nitrophenyl)methoxy]phenyl]prop-2-enenitrile is a drug-like molecule.
| MolName | (E)-3-[3-chloro-4-[(3-nitrophenyl)methoxy]phenyl]prop-2-enenitrile |
| MolecularFormula | C16H11N2O3Cl |
| Smiles | N#C/C=C/c(cc1)cc(Cl)c1OCc1cc([N+]([O-])=O)ccc1 |
| InChI | InChI=1S/C16H11ClN2O3/c17-15-10-12(4-2-8-18)6-7-16(15)22-11-13-3-1-5-14(9-13)19(20)21/h1-7,9-10H,11H2 |
| InChIK | BBQKLIDRISSCND-UHFFFAOYSA-N |
| TotalMolweight | 314.727 |
| Molweight | 314.727 |
| MonoisotopicMass | 314.04582 |
| CLogP | 3.0283 |
| CLogS | -5.209 |
| H Acceptors | 5 |
| TotalSurfaceArea | 244.08 |
| Relative PSA | 0.22116 |
| PolarSurfaceArea | 78.84 |
| Druglikeness | -10.861 |
| 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 | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 3 |
| AcidicOxygens | 1 |
| StereoCon |
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