Acremolin
PubChem CID: 60144918
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| Compound Synonyms | Acremolin, 1-methyl-2-(2-propan-2-ylazirin-1-yl)-7H-purin-6-one |
|---|---|
| Topological Polar Surface Area | 64.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 428.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-methyl-2-(2-propan-2-ylazirin-1-yl)-7H-purin-6-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.6 |
| Molecular Formula | C11H13N5O |
| Prediction Swissadme | 1.0 |
| Inchi Key | JHSAOVNIXNGOCW-UHFFFAOYSA-N |
| Fcsp3 | 0.3636363636363636 |
| Logs | -2.305 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.512 |
| Compound Name | Acremolin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 231.112 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 231.112 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 231.25 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.8754705058823524 |
| Inchi | InChI=1S/C11H13N5O/c1-6(2)7-4-16(7)11-14-9-8(12-5-13-9)10(17)15(11)3/h4-6H,1-3H3,(H,12,13) |
| Smiles | CC(C)C1=CN1C2=NC3=C(C(=O)N2C)NC=N3 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Eucalyptus Wandoo (Plant) Rel Props:Source_db:cmaup_ingredients