(1S,5R)-3-amino-7,8-dibromo-2,4,9,12-tetrazatetracyclo[10.3.0.01,5.06,10]pentadeca-3,6(10),7-trien-11-one
PubChem CID: 53753974
Connections displayed (default: 10).
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| Topological Polar Surface Area | 86.5 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 486.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1S,5R)-3-amino-7,8-dibromo-2,4,9,12-tetrazatetracyclo[10.3.0.01,5.06,10]pentadeca-3,6(10),7-trien-11-one |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 0.9 |
| Is Pains | False |
| Molecular Formula | C11H11Br2N5O |
| Prediction Swissadme | 0.0 |
| Inchi Key | DDCWMFYLYYJVTF-HQJQHLMTSA-N |
| Fcsp3 | 0.4545454545454545 |
| Rotatable Bond Count | 0.0 |
| Compound Name | (1S,5R)-3-amino-7,8-dibromo-2,4,9,12-tetrazatetracyclo[10.3.0.01,5.06,10]pentadeca-3,6(10),7-trien-11-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 388.931 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 386.933 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 389.05 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.2658530421052627 |
| Inchi | InChI=1S/C11H11Br2N5O/c12-5-4-6(15-8(5)13)9(19)18-3-1-2-11(18)7(4)16-10(14)17-11/h7,15H,1-3H2,(H3,14,16,17)/t7-,11+/m1/s1 |
| Smiles | C1C[C@@]23[C@@H](C4=C(C(=O)N2C1)NC(=C4Br)Br)N=C(N3)N |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Magnolia Praecocissima (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Veratrum Californicum (Plant) Rel Props:Source_db:cmaup_ingredients