Drug ID:   | NPD9498 |
Drug Name:   | |
Molecular Formula:   | C8H9BrN2O |
Canonical SMILES:   | CC(=O)N=c1cc(C)[nH]cc1Br |
Standard InCHI:   | InChI=1S/C8H9BrN2O/c1-5-3-8(11-6(2)12)7(9)4-10-5/h3-4H,1-2H3,(H,10,11,12) |
Standard InCHIKey:   | OMGSODSTISOTIL-UHFFFAOYSA-N |
Max Developmental Stage:   | Clinical (unspecified phase) |
Max Developmental Stage Source:   | TTD |
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   | 227.99 |
ALogP   | -0.5325 |
MLogP   | 1.9 |
XLogP   | 1.74 |
HDA   | 3 |
HBD   | 1 |
Rotatable Bonds   | 4 |
TPSA   | 41.46 |
RO5 Violation   | 0 |