Chemical Name - 4-Nitroacetophenone
Mol Weight - 165.148
Smiles - CC(c(cc1)ccc1[N+]([O-])=O)=O
Mol Weight - 165.148
Smiles - CC(c(cc1)ccc1[N+]([O-])=O)=O
| Property Value | |
| Mol Name | 4-Nitroacetophenone |
| Molweight | 165.148 |
| Monoisotopic Mass | 165.042594 |
| Clogp | 0.6092 |
| Clogs | -2.76 |
| H Acceptors | 4 |
| Total Surface Area | 126.94 |
| Relative Psa | 0.34237 |
| Polar Surface Area | 62.89 |
| Druglikeness | -7.0365 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Shape Index | 0.66667 |
| Molecular Flexibility | 0.48392 |
| Molecular Complexity | 0.58773 |
| Fragments | 1 |
| Non H Atoms | 12 |
| Non Ch Atoms | 4 |
| Electronegative Atoms | 4 |
| Rotatable Bonds | 2 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3 Atoms | 2 |
| Symmetric Atoms | 2 |
| Acidic Oxygens | 1 |
| Smiles | CC(c(cc1)ccc1[N+]([O-])=O)=O |
| InChIKey | InChI=1S/C8H7NO3/c1-6(10)7-2-4-8(5-3-7)9(11)12/h2-5H,1H3 |
| InChI | YQYGPGKTNQNXMH-UHFFFAOYSA-N |
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