4-[(5S,6S)-1,7-diazatricyclo[7.3.1.05,13]trideca-7,9(13)-dien-6-yl]butanoic acid
PubChem CID: 145976785
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL4203729 |
|---|---|
| Topological Polar Surface Area | 52.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 428.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 4-[(5S,6S)-1,7-diazatricyclo[7.3.1.05,13]trideca-7,9(13)-dien-6-yl]butanoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 1.0 |
| Molecular Formula | C15H22N2O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ASUSFTHYGAMOAU-STQMWFEESA-N |
| Fcsp3 | 0.7333333333333333 |
| Logs | -2.217 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.137 |
| Compound Name | 4-[(5S,6S)-1,7-diazatricyclo[7.3.1.05,13]trideca-7,9(13)-dien-6-yl]butanoic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 262.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 262.168 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 262.35 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.8136885999999997 |
| Inchi | InChI=1S/C15H22N2O2/c18-14(19)7-1-6-13-12-5-3-9-17-8-2-4-11(10-16-13)15(12)17/h10,12-13H,1-9H2,(H,18,19)/t12-,13-/m0/s1 |
| Smiles | C1C[C@H]2[C@@H](N=CC3=C2N(C1)CCC3)CCCC(=O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sophora Flavescens (Plant) Rel Props:Source_db:cmaup_ingredients