Mol Weight - 171.583
Smiles - Nc(cc(cc1)C(O)=O)c1Cl
| Property Name | Property Value |
| Mol Name | 3-Amino-4-chlorobenzoic acid |
| Molweight | 171.583 |
| Monoisotopic Mass | 171.008706 |
| Clogp | 1.0734 |
| Clogs | -2.441 |
| H Acceptors | 3 |
| H Donors | 2 |
| Total Surface Area | 121.3 |
| Relative Psa | 0.34139 |
| Polar Surface Area | 63.32 |
| Druglikeness | -1.3949 |
| Mutagenic | low |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | low |
| Shape Index | 0.63636 |
| Molecular Flexibility | 0.35822 |
| Molecular Complexity | 0.71107 |
| Fragments | 1 |
| Non H Atoms | 11 |
| Non Ch Atoms | 4 |
| Electronegative Atoms | 4 |
| Rotatable Bonds | 1 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3 Atoms | 1 |
| Amines | 1 |
| Aromatic Amines | 1 |
| Acidic Oxygens | 1 |
| Smiles | Nc(cc(cc1)C(O)=O)c1Cl |
| InChIKey | InChI=1S/C7H6ClNO2/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3H,9H2,(H,10,11) |
| InChI | DMGFVJVLVZOSOE-UHFFFAOYSA-N |
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1 — 3-Amino-4-chlorobenzoic acid | 2 — 3-Amino-4-chlorobenzoic acid