(4R)-4-(2-amino-1H-imidazol-5-yl)-2,3-dibromo-4,5,6,7-tetrahydro-1H-pyrrolo[2,3-c]azepin-8-one
PubChem CID: 25774437
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| Topological Polar Surface Area | 99.6 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| 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 | (4R)-4-(2-amino-1H-imidazol-5-yl)-2,3-dibromo-4,5,6,7-tetrahydro-1H-pyrrolo[2,3-c]azepin-8-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.7 |
| Molecular Formula | C11H11Br2N5O |
| Prediction Swissadme | 1.0 |
| Inchi Key | MRMGABUTBNWSLA-BYPYZUCNSA-N |
| Fcsp3 | 0.2727272727272727 |
| Logs | -2.889 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.381 |
| Compound Name | (4R)-4-(2-amino-1H-imidazol-5-yl)-2,3-dibromo-4,5,6,7-tetrahydro-1H-pyrrolo[2,3-c]azepin-8-one |
| 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 | -4.371089884210527 |
| Inchi | InChI=1S/C11H11Br2N5O/c12-7-6-4(5-3-16-11(14)17-5)1-2-15-10(19)8(6)18-9(7)13/h3-4,18H,1-2H2,(H,15,19)(H3,14,16,17)/t4-/m0/s1 |
| Smiles | C1CNC(=O)C2=C([C@@H]1C3=CN=C(N3)N)C(=C(N2)Br)Br |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Echinocystis Fabacea (Plant) Rel Props:Source_db:cmaup_ingredients