(4R,5R,7R)-7-hydroxy-9,9-dimethyl-2,10-diaza-11-azoniatricyclo[5.3.1.04,11]undec-1(11)-ene-5-carboxylate
PubChem CID: 127040520
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| Compound Synonyms | CHEMBL3740430 |
|---|---|
| Topological Polar Surface Area | 87.4 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 426.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (4R,5R,7R)-7-hydroxy-9,9-dimethyl-2,10-diaza-11-azoniatricyclo[5.3.1.04,11]undec-1(11)-ene-5-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | -0.7 |
| Molecular Formula | C11H17N3O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VIYCGLLIFOKBRI-PTZCXBDSSA-N |
| Fcsp3 | 0.8181818181818182 |
| Logs | -1.802 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.562 |
| Compound Name | (4R,5R,7R)-7-hydroxy-9,9-dimethyl-2,10-diaza-11-azoniatricyclo[5.3.1.04,11]undec-1(11)-ene-5-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 239.127 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 239.127 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 239.27 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.633805 |
| Inchi | InChI=1S/C11H17N3O3/c1-10(2)5-11(17)3-6(8(15)16)7-4-12-9(13-10)14(7)11/h6-7,17H,3-5H2,1-2H3,(H2,12,13,15,16)/t6-,7+,11-/m1/s1 |
| Smiles | CC1(C[C@@]2(C[C@H]([C@H]3[N+]2=C(N1)NC3)C(=O)[O-])O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Plantago Depressa (Plant) Rel Props:Source_db:cmaup_ingredients