4-(1,7-Diazatricyclo[7.3.1.05,13]trideca-5(13),6-dien-6-yl)butanoic acid
PubChem CID: 145978349
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| Compound Synonyms | CHEMBL4206528 |
|---|---|
| Topological Polar Surface Area | 52.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 439.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-(1,7-diazatricyclo[7.3.1.05,13]trideca-5(13),6-dien-6-yl)butanoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 0.8 |
| Molecular Formula | C15H22N2O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZUXKPLNWHQOWCG-UHFFFAOYSA-N |
| Fcsp3 | 0.7333333333333333 |
| Logs | -2.535 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.522 |
| Compound Name | 4-(1,7-Diazatricyclo[7.3.1.05,13]trideca-5(13),6-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 | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.7191885999999992 |
| 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/h11H,1-10H2,(H,18,19) |
| Smiles | C1CC2CN=C(C3=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