methyl 3-acetyl-8,9-dimethyl-1-(4-nitrophenyl)-4,6-dithia-1,2,9-triazaspiro[4.4]nona-2,7-diene-7-carboxylate
Chemical Structure Depiction of
methyl 3-acetyl-8,9-dimethyl-1-(4-nitrophenyl)-4,6-dithia-1,2,9-triazaspiro[4.4]nona-2,7-diene-7-carboxylate
methyl 3-acetyl-8,9-dimethyl-1-(4-nitrophenyl)-4,6-dithia-1,2,9-triazaspiro[4.4]nona-2,7-diene-7-carboxylate
Compound characteristics
| Compound ID: | D040-0036 |
| Compound Name: | methyl 3-acetyl-8,9-dimethyl-1-(4-nitrophenyl)-4,6-dithia-1,2,9-triazaspiro[4.4]nona-2,7-diene-7-carboxylate |
| Molecular Weight: | 408.45 |
| Molecular Formula: | C16 H16 N4 O5 S2 |
| Smiles: | CC1=C(C(=O)OC)SC2(N1C)N(c1ccc(cc1)[N+]([O-])=O)N=C(C(C)=O)S2 |
| Stereo: | RACEMIC MIXTURE |
| logP: | 2.8648 |
| logD: | 2.8648 |
| logSw: | -3.3714 |
| Hydrogen bond acceptors count: | 12 |
| Polar surface area: | 84.487 |
| InChI Key: | PYRJOJHFNDWHRQ-INIZCTEOSA-N |