Azepan-1-Yl(1,3-Benzodioxol-5-Yl)Methanone
PubChem CID: 673374
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| Compound Synonyms | 1-(1,3-Dioxaindane-5-carbonyl)azepane, 154235-79-7, azepan-1-yl(1,3-benzodioxol-5-yl)methanone, CHEMBL2203921, (azepan-1-yl)(2H-1,3-benzodioxol-5-yl)methanone, JGP, Oprea1_783471, SCHEMBL14140751, BDBM50401980, STK417354, AKOS002557849, CS-0234944, G25381, Azepan-1-yl(benzo[d][1,3]dioxol-5-yl)methanone, EN300-15028228, SR-01000200660, 1-AZEPANYL(1,3-BENZODIOXOL-5-YL)METHANONE, SR-01000200660-1, Z31432226 |
|---|---|
| Topological Polar Surface Area | 38.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 299.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P27338, P21397 |
| Iupac Name | azepan-1-yl(1,3-benzodioxol-5-yl)methanone |
| Prediction Hob | 1.0 |
| Xlogp | 2.4 |
| Molecular Formula | C14H17NO3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ABPXISKFLMGPJG-UHFFFAOYSA-N |
| Fcsp3 | 0.5 |
| Logs | -3.283 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.336 |
| Compound Name | Azepan-1-Yl(1,3-Benzodioxol-5-Yl)Methanone |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 247.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 247.121 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 247.29 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.560589466666666 |
| Inchi | InChI=1S/C14H17NO3/c16-14(15-7-3-1-2-4-8-15)11-5-6-12-13(9-11)18-10-17-12/h5-6,9H,1-4,7-8,10H2 |
| Smiles | C1CCCN(CC1)C(=O)C2=CC3=C(C=C2)OCO3 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Piper Nigrum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all