Hinckdentine A
PubChem CID: 15924024
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| Compound Synonyms | Hinckdentine A, (1R,7R)-10,12,20-Tribromo-4,14,16-triazapentacyclo[12.8.0.01,7.08,13.017,22]docosa-8(13),9,11,15,17(22),18,20-heptaen-5-one, (1R,7R)-10,12,20-tribromo-4,14,16-triazapentacyclo(12.8.0.01,7.08,13.017,22)docosa-8(13),9,11,15,17(22),18,20-heptaen-5-one, 112663-91-9 |
|---|---|
| Topological Polar Surface Area | 44.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 631.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1R,7R)-10,12,20-tribromo-4,14,16-triazapentacyclo[12.8.0.01,7.08,13.017,22]docosa-8(13),9,11,15,17(22),18,20-heptaen-5-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.6 |
| Molecular Formula | C19H14Br3N3O |
| Prediction Swissadme | 0.0 |
| Inchi Key | VJUCNRHABCBOQC-BFUOFWGJSA-N |
| Fcsp3 | 0.2631578947368421 |
| Logs | -7.004 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.693 |
| Compound Name | Hinckdentine A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 538.867 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 536.869 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 540.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.923867061538462 |
| Inchi | InChI=1S/C19H14Br3N3O/c20-10-1-2-16-14(6-10)19-3-4-23-17(26)8-13(19)12-5-11(21)7-15(22)18(12)25(19)9-24-16/h1-2,5-7,9,13H,3-4,8H2,(H,23,26)/t13-,19-/m1/s1 |
| Smiles | C1CNC(=O)C[C@H]2[C@@]13C4=C(C=CC(=C4)Br)N=CN3C5=C2C=C(C=C5Br)Br |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Corydalis Incisa (Plant) Rel Props:Source_db:cmaup_ingredients