Mol Weight - 253.321
Smiles - CC(N[C@@H](CSCc1ccccc1)C(O)=O)=O
InChI - BJUXDERNWYKSIQ-NSHDSACASA-N
InChIKey - InChI=1S/C12H15NO3S/c1-9(14)13-11(12(15)16)8-17-7-10-5-3-2-4-6-10/h2-6,11H,7-8H2,1H3,(H,13,14)(H,15,16)/t11-/m0/s1
| Property Name | Property Value |
| Mol Name | N-Acetyl-S-Benzyl-L-Cysteine |
| Molweight | 253.321 |
| Monoisotopic Mass | 253.077264 |
| Clogp | 0.7773 |
| Clogs | -2.56 |
| H Acceptors | 4 |
| H Donors | 2 |
| Total Surface Area | 196.34 |
| Relative Psa | 0.347 |
| Polar Surface Area | 91.7 |
| Druglikeness | -8.3493 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Shape Index | 0.64706 |
| Molecular Flexibility | 0.69633 |
| Molecular Complexity | 0.52698 |
| Fragments | 1 |
| Non H Atoms | 17 |
| Non Ch Atoms | 5 |
| Electronegative Atoms | 5 |
| Stereo Centers | 1 |
| Rotatable Bonds | 6 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3 Atoms | 6 |
| Symmetric Atoms | 2 |
| Amides | 1 |
| Acidic Oxygens | 1 |
| Smiles | CC(N[C@@H](CSCc1ccccc1)C(O)=O)=O |
| InChIKey | InChI=1S/C12H15NO3S/c1-9(14)13-11(12(15)16)8-17-7-10-5-3-2-4-6-10/h2-6,11H,7-8H2,1H3,(H,13,14)(H,15,16)/t11-/m0/s1 |
| InChI | BJUXDERNWYKSIQ-NSHDSACASA-N |
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1 — N-Acetyl-S-Benzyl-L-Cysteine | 2 — N-Acetyl-S-Benzyl-L-Cysteine