2-(4-{[(2-{[2-(hydroxymethyl)phenyl]sulfanyl}phenyl)methyl]amino}-3-nitrophenyl)-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindole-1,3(2H)-dione
Chemical Structure Depiction of
2-(4-{[(2-{[2-(hydroxymethyl)phenyl]sulfanyl}phenyl)methyl]amino}-3-nitrophenyl)-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindole-1,3(2H)-dione
2-(4-{[(2-{[2-(hydroxymethyl)phenyl]sulfanyl}phenyl)methyl]amino}-3-nitrophenyl)-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindole-1,3(2H)-dione
Compound characteristics
| Compound ID: | K807-1088 |
| Compound Name: | 2-(4-{[(2-{[2-(hydroxymethyl)phenyl]sulfanyl}phenyl)methyl]amino}-3-nitrophenyl)-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindole-1,3(2H)-dione |
| Molecular Weight: | 527.6 |
| Molecular Formula: | C29 H25 N3 O5 S |
| Smiles: | C1C2C=CC1C1C2C(N(C1=O)c1ccc(c(c1)[N+]([O-])=O)NCc1ccccc1Sc1ccccc1CO)=O |
| Stereo: | MIXTURE OF STEREOISOMERS |
| logP: | 4.374 |
| logD: | 4.374 |
| logSw: | -4.4627 |
| Hydrogen bond acceptors count: | 10 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 89.186 |
| InChI Key: | UMSVTIHEXHJNBT-UHFFFAOYSA-N |