MCULE-3210451563
- InChIKey:
- SMILES:
- InChI:
- Formula:
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MCULE-7807369181
- Component type: Main
Name | File |
---|---|
SDF | MCULE-3210451563.sdf |
SMILES | MCULE-3210451563.smiles |
Standard InChI | MCULE-3210451563.inchi |
InChIKey | MCULE-3210451563.txt |
mcule product ID | Supplier | Catalog | Guaranteed purity (%) | Product matching | Availability |
---|---|---|---|---|---|
P-593462981 | Otava | Virtual BB | 95 | As is | by synthesis |
P-675477234 | Innovapharm | Screening Compounds | 90 | As a main component | in stock |
P-675335769 | Innovapharm | Virtual Building Blocks | 95 | As a main component | by synthesis |
Property | Value |
---|---|
Components | 1 |
Mass | 268.378 |
logP | 4.7765 |
H-bond acceptors | 2 |
H-bond donors | 1 |
Rotatable bonds | 3 |
PSA | 53.16 |
RO5 violations | 0 |
RO3 violations | 1 |
Refractivity | 84.1347 |
Atoms | 35 |
Rings | 3 |
Heavy atoms | 19 |
Hydrogen atoms | 16 |
Heteroatoms | 3 |
N/O atoms | 2 |
Inorganic atoms | 0 |
Halogen atoms | 0 |
Chiral centers | 0 |
R/S chiral centers | 0 |
Unknown chiral centers | 0 |
Undefined chiral centers | 0 |
Stereo double bonds | 0 |
Cis/trans stereo double bonds | 0 |
Unknown stereo double bonds | 0 |
Undefined stereo double bonds | 0 |