Mol Weight - 150.133
Smiles - OC(c1ccc(C=O)cc1)=O
| Property Name | Property Value |
| Mol Name | 4 – Carboxy Benzaldehyde |
| Molweight | 150.133 |
| Monoisotopic Mass | 150.031695 |
| Clogp | 1.078 |
| Clogs | -1.953 |
| H Acceptors | 3 |
| H Donors | 1 |
| Total Surface Area | 116.9 |
| Relative Psa | 0.33516 |
| Polar Surface Area | 54.37 |
| Druglikeness | -3.9942 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Shape Index | 0.72727 |
| Molecular Flexibility | 0.46936 |
| Molecular Complexity | 0.61821 |
| 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 | 1 |
| Symmetric Atoms | 2 |
| Acidic Oxygens | 1 |
| Smiles | OC(c1ccc(C=O)cc1)=O |
| InChIKey | InChI=1S/C8H6O3/c9-5-6-1-3-7(4-2-6)8(10)11/h1-5H,(H,10,11) |
| InChI | GOUHYARYYWKXHS-UHFFFAOYSA-N |
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1 — 4 – Carboxy Benzaldehyde | 2 — 4 – Carboxy Benzaldehyde