Stevensine
PubChem CID: 11003581
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| Compound Synonyms | stevensine, 99102-22-4, Odiline, 44PB7HEQ22, 4-(2-amino-1H-imidazol-5-yl)-2,3-dibromo-6,7-dihydro-1H-pyrrolo[2,3-c]azepin-8-one, UNII-44PB7HEQ22, 4-(2-Amino-1H-imidazol-5-yl)-2,3-dibromo-6,7-dihydropyrrolo(2,3-C)azepin-8(1H)-one, Pyrrolo(2,3-C)azepin-8(1H)-one, 4-(2-amino-1H-imidazol-4-yl)-2,3-dibromo-6,7-dihydro-, Pyrrolo(2,3-C)azepin-8(1H)-one, 4-(2-amino-1H-imidazol-5-yl)-2,3-dibromo-6,7-dihydro-, CHEMBL464097, DTXSID50451503, ZNIBKSGUBSYKLY-UHFFFAOYSA-N, ZDA10222, Q15427846, 4-(2-Amino-1H-imidazol-4-yl)-2,3-dibromo-6,7-dihydropyrrolo[2,3-c]azepin-8(1H)-one |
|---|---|
| Topological Polar Surface Area | 99.6 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 418.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P25929, P25101 |
| Iupac Name | 4-(2-amino-1H-imidazol-5-yl)-2,3-dibromo-6,7-dihydro-1H-pyrrolo[2,3-c]azepin-8-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.4 |
| Molecular Formula | C11H9Br2N5O |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZNIBKSGUBSYKLY-UHFFFAOYSA-N |
| Fcsp3 | 0.0909090909090909 |
| Logs | -3.581 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.032 |
| Compound Name | Stevensine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 386.915 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 384.917 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 387.03 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.169590684210527 |
| Inchi | InChI=1S/C11H9Br2N5O/c12-7-6-4(5-3-16-11(14)17-5)1-2-15-10(19)8(6)18-9(7)13/h1,3,18H,2H2,(H,15,19)(H3,14,16,17) |
| Smiles | C1C=C(C2=C(C(=O)N1)NC(=C2Br)Br)C3=CN=C(N3)N |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bryopsis Pennata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Magnolia Praecocissima (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Veratrum Californicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all