(E)-3-[2-[(4-bromophenyl)methoxy]phenyl]-2-(3-nitrobenzoyl)prop-2-enenitrile
Formula:C23H15N2O4Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-3-[2-[(4-bromophenyl)methoxy]phenyl]-2-(3-nitrobenzoyl)prop-2-enenitrile is a drug-like molecule.
| MolName | (E)-3-[2-[(4-bromophenyl)methoxy]phenyl]-2-(3-nitrobenzoyl)prop-2-enenitrile |
| MolecularFormula | C23H15N2O4Br |
| Smiles | N#C/C(/C(c1cc([N+]([O-])=O)ccc1)=O)=C\c(cccc1)c1OCc(cc1)ccc1Br |
| InChI | InChI=1S/C23H15BrN2O4/c24-20-10-8-16(9-11-20)15-30-22-7-2-1-4-17(22)12-19(14-25)23(27)18-5-3-6-21(13-18)26(28)29/h1-13H,15H2 |
| InChIK | RPKPDJQNESMPLP-UHFFFAOYSA-N |
| TotalMolweight | 463.286 |
| Molweight | 463.286 |
| MonoisotopicMass | 462.021519 |
| CLogP | 4.3075 |
| CLogS | -6.747 |
| H Acceptors | 6 |
| TotalSurfaceArea | 323.01 |
| Relative PSA | 0.20749 |
| PolarSurfaceArea | 95.91 |
| Druglikeness | -10.849 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.56667 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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