Cyclooroidin
PubChem CID: 10739060
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| Compound Synonyms | Cyclooroidin, (4S)-4-[(2-amino-1H-imidazol-5-yl)methyl]-6,7-dibromo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one, (4S)-4-((2-amino-1H-imidazol-5-yl)methyl)-6,7-dibromo-3,4-dihydro-2H-pyrrolo(1,2-a)pyrazin-1-one, SCHEMBL16576895, 323177-45-3 |
|---|---|
| Topological Polar Surface Area | 88.7 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 371.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (4S)-4-[(2-amino-1H-imidazol-5-yl)methyl]-6,7-dibromo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.5 |
| Molecular Formula | C11H11Br2N5O |
| Prediction Swissadme | 1.0 |
| Inchi Key | TWKBAJGOPXDKMJ-LURJTMIESA-N |
| Fcsp3 | 0.2727272727272727 |
| Logs | -2.57 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.494 |
| Compound Name | Cyclooroidin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 388.931 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 386.933 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 389.05 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.185389884210527 |
| Inchi | InChI=1S/C11H11Br2N5O/c12-7-2-8-10(19)15-4-6(18(8)9(7)13)1-5-3-16-11(14)17-5/h2-3,6H,1,4H2,(H,15,19)(H3,14,16,17)/t6-/m0/s1 |
| Smiles | C1[C@@H](N2C(=CC(=C2Br)Br)C(=O)N1)CC3=CN=C(N3)N |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Vestita (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Cestrum Nocturnum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Monochaetum Vulcanicum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Rhododendron Ovatum (Plant) Rel Props:Source_db:cmaup_ingredients