(E)-3-(3-nitro-4-pyrrolidin-1-ylphenyl)-1-(4-phenylphenyl)prop-2-en-1-one
Formula:C25H22N2O3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-3-(3-nitro-4-pyrrolidin-1-ylphenyl)-1-(4-phenylphenyl)prop-2-en-1-one is a drug-like molecule.
| MolName | (E)-3-(3-nitro-4-pyrrolidin-1-ylphenyl)-1-(4-phenylphenyl)prop-2-en-1-one |
| MolecularFormula | C25H22N2O3 |
| Smiles | [O-][N+](c(cc(/C=C/C(c(cc1)ccc1-c1ccccc1)=O)cc1)c1N1CCCC1)=O |
| InChI | InChI=1S/C25H22N2O3/c28-25(22-12-10-21(11-13-22)20-6-2-1-3-7-20)15-9-19-8-14-23(24(18-19)27(29)30)26-16-4-5-17-26/h1-3,6-15,18H,4-5,16-17H2 |
| InChIK | RAWCYAWKOAEDET-UHFFFAOYSA-N |
| TotalMolweight | 398.461 |
| Molweight | 398.461 |
| MonoisotopicMass | 398.163043 |
| CLogP | 4.5324 |
| CLogS | -7.108 |
| H Acceptors | 5 |
| TotalSurfaceArea | 312.54 |
| Relative PSA | 0.15041 |
| PolarSurfaceArea | 66.13 |
| Druglikeness | -2.2413 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 6 |
| Symmetricatoms | 6 |
| Amines | 1 |
| Aromatic Amines | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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