Drug ID:   | NPD540 |
Drug Name:   | Narcobarbital |
Molecular Formula:   | C11H15BrN2O3 |
Canonical SMILES:   | BrC(=C)CC1(C(C)C)C(=NC(=O)N(C1=O)C)O |
Standard InCHI:   | InChI=1S/C11H15BrN2O3/c1-6(2)11(5-7(3)12)8(15)13-10(17)14(4)9(11)16/h6H,3,5H2,1-2,4H3,(H,13,15,17) |
Standard InCHIKey:   | WGMASVSHOSNKMF-UHFFFAOYSA-N |
Max Developmental Stage:   | Approved |
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   | 302.03 |
ALogP   | 0.8191 |
MLogP   | 2.01 |
XLogP   | 1.622 |
HDA   | 5 |
HBD   | 1 |
Rotatable Bonds   | 8 |
TPSA   | 69.97 |
RO5 Violation   | 0 |