(E)-1-(4-hydroxyphenyl)-3-(3-nitrophenyl)prop-2-en-1-one
Formula:C15H11NO4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-1-(4-hydroxyphenyl)-3-(3-nitrophenyl)prop-2-en-1-one is a drug-like molecule.
| MolName | (E)-1-(4-hydroxyphenyl)-3-(3-nitrophenyl)prop-2-en-1-one |
| MolecularFormula | C15H11NO4 |
| Smiles | [O-][N+](c1cc(/C=C/C(c(cc2)ccc2O)=O)ccc1)=O |
| InChI | InChI=1S/C15H11NO4/c17-14-7-5-12(6-8-14)15(18)9-4-11-2-1-3-13(10-11)16(19)20/h1-10,17H |
| InChIK | WYQHZANXMKJOBP-UHFFFAOYSA-N |
| TotalMolweight | 269.255 |
| Molweight | 269.255 |
| MonoisotopicMass | 269.068809 |
| CLogP | 2.0365 |
| CLogS | -4.004 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 207.29 |
| Relative PSA | 0.27285 |
| PolarSurfaceArea | 83.12 |
| Druglikeness | -5.005 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.65 |
| Fragments | 1 |
| Non HAtoms | 20 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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