Mol Weight - 215.046
Smiles - OC(c1ccc(CBr)cc1)=O
| Property Name | Property Value |
| Mol Name | 4-(Bromomethyl)Benzoic Acid |
| Molweight | 215.046 |
| Monoisotopic Mass | 213.962941 |
| Clogp | 1.8098 |
| Clogs | -2.889 |
| H Acceptors | 2 |
| H Donors | 1 |
| Total Surface Area | 129.75 |
| Relative Psa | 0.20146 |
| Polar Surface Area | 37.3 |
| Druglikeness | -7.4842 |
| Mutagenic | low |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Shape Index | 0.72727 |
| Molecular Flexibility | 0.44327 |
| Molecular Complexity | 0.64378 |
| Fragments | 1 |
| Non H Atoms | 11 |
| Non Ch Atoms | 3 |
| Electronegative Atoms | 3 |
| 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 | OC(c1ccc(CBr)cc1)=O |
| InChIKey | InChI=1S/C8H7BrO2/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4H,5H2,(H,10,11) |
| InChI | CQQSQBRPAJSTFB-UHFFFAOYSA-N |
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1 — 4-(Bromomethyl)Benzoic Acid | 2 — 4-(Bromomethyl)Benzoic Acid