Drug ID:   | NPD8969 |
Drug Name:   | Propatyl Nitrate |
Molecular Formula:   | C6H11N3O9 |
Canonical SMILES:   | CCC(CON(=O)=O)(CON(=O)=O)CON(=O)=O |
Standard InCHI:   | InChI=1S/C6H11N3O9/c1-2-6(3-16-7(10)11,4-17-8(12)13)5-18-9(14)15/h2-5H2,1H3 |
Standard InCHIKey:   | YZZCJYJBCUJISI-UHFFFAOYSA-N |
Max Developmental Stage:   | Phase 3 |
Max Developmental Stage Source:   | ChEMBL |
Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.
Molecular Weight   | 269.05 |
ALogP   | -0.0707 |
MLogP   | 0.8 |
XLogP   | 2.135 |
HDA   | 0 |
HBD   | 0 |
Rotatable Bonds   | 11 |
TPSA   | 165.15 |
RO5 Violation   | 0 |