(E)-3-(1H-indol-3-yl)-1-(3-nitrophenyl)prop-2-en-1-one
Formula:C17H12N2O3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-3-(1H-indol-3-yl)-1-(3-nitrophenyl)prop-2-en-1-one is a drug-like molecule.
| MolName | (E)-3-(1H-indol-3-yl)-1-(3-nitrophenyl)prop-2-en-1-one |
| MolecularFormula | C17H12N2O3 |
| Smiles | [O-][N+](c1cc(C(/C=C/c2c[nH]c3c2cccc3)=O)ccc1)=O |
| InChI | InChI=1S/C17H12N2O3/c20-17(12-4-3-5-14(10-12)19(21)22)9-8-13-11-18-16-7-2-1-6-15(13)16/h1-11,18H |
| InChIK | XCHYJMLZAJKYMN-UHFFFAOYSA-N |
| TotalMolweight | 292.293 |
| Molweight | 292.293 |
| MonoisotopicMass | 292.084793 |
| CLogP | 2.4216 |
| CLogS | -4.825 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 225.11 |
| Relative PSA | 0.25521 |
| PolarSurfaceArea | 78.68 |
| Druglikeness | -4.171 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.59091 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 1 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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