(E)-2-(3-nitrobenzoyl)-3-(2-prop-2-ynoxynaphthalen-1-yl)prop-2-enenitrile
Formula:C23H14N2O4
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
(E)-2-(3-nitrobenzoyl)-3-(2-prop-2-ynoxynaphthalen-1-yl)prop-2-enenitrile is a drug-like molecule.
| MolName | (E)-2-(3-nitrobenzoyl)-3-(2-prop-2-ynoxynaphthalen-1-yl)prop-2-enenitrile |
| MolecularFormula | C23H14N2O4 |
| Smiles | C#CCOc1c(/C=C(/C(c2cccc([N+]([O-])=O)c2)=O)\C#N)c2ccccc2cc1 |
| InChI | InChI=1S/C23H14N2O4/c1-2-12-29-22-11-10-16-6-3-4-9-20(16)21(22)14-18(15-24)23(26)17-7-5-8-19(13-17)25(27)28/h1,3-11,13-14H,12H2 |
| InChIK | JRXWODMFXAVKAS-UHFFFAOYSA-N |
| TotalMolweight | 382.374 |
| Molweight | 382.374 |
| MonoisotopicMass | 382.095358 |
| CLogP | 3.3858 |
| CLogS | -6.82 |
| H Acceptors | 6 |
| TotalSurfaceArea | 303.03 |
| Relative PSA | 0.22117 |
| PolarSurfaceArea | 95.91 |
| Druglikeness | -8.9651 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.48276 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 3 |
| AcidicOxygens | 1 |
| StereoCon |
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