rel-(5R,7S)-3-[5-chloro-4-(3-fluoroanilino)-6-oxopyridazin-1(6H)-yl]adamantane-1-carboxylic acid
Chemical Structure Depiction of
rel-(5R,7S)-3-[5-chloro-4-(3-fluoroanilino)-6-oxopyridazin-1(6H)-yl]adamantane-1-carboxylic acid
rel-(5R,7S)-3-[5-chloro-4-(3-fluoroanilino)-6-oxopyridazin-1(6H)-yl]adamantane-1-carboxylic acid
Compound characteristics
| Compound ID: | C301-1393 |
| Compound Name: | rel-(5R,7S)-3-[5-chloro-4-(3-fluoroanilino)-6-oxopyridazin-1(6H)-yl]adamantane-1-carboxylic acid |
| Molecular Weight: | 417.87 |
| Molecular Formula: | C21 H21 Cl F N3 O3 |
| Smiles: | [H][C@]12CC3(CC(C1)(C[C@@]([H])(C3)C2)N1C(C(=C(C=N1)Nc1cccc(c1)F)[Cl])=O)C(O)=O |
| Stereo: | MIXTURE OF STEREOISOMERS |
| logP: | 4.2175 |
| logD: | 1.9318 |
| logSw: | -4.4456 |
| Hydrogen bond acceptors count: | 6 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 63.904 |
| InChI Key: | OJQAGVYNUXGKJI-QQRKTFAASA-N |