methyl 3-{[3-(1,3-dioxolan-2-yl)-6-nitro-1,2-benzoxazol-4-yl]sulfanyl}propanoate
Chemical Structure Depiction of
methyl 3-{[3-(1,3-dioxolan-2-yl)-6-nitro-1,2-benzoxazol-4-yl]sulfanyl}propanoate
methyl 3-{[3-(1,3-dioxolan-2-yl)-6-nitro-1,2-benzoxazol-4-yl]sulfanyl}propanoate
Compound characteristics
| Compound ID: | 8012-5621 |
| Compound Name: | methyl 3-{[3-(1,3-dioxolan-2-yl)-6-nitro-1,2-benzoxazol-4-yl]sulfanyl}propanoate |
| Molecular Weight: | 354.34 |
| Molecular Formula: | C14 H14 N2 O7 S |
| Smiles: | COC(CCSc1cc(cc2c1c(C1OCCO1)no2)[N+]([O-])=O)=O |
| Stereo: | ACHIRAL |
| logP: | 2.2081 |
| logD: | 2.2081 |
| logSw: | -2.3139 |
| Hydrogen bond acceptors count: | 12 |
| Polar surface area: | 93.18 |
| InChI Key: | YAAUPGARPCNNAF-UHFFFAOYSA-N |