Apparicine
PubChem CID: 5281349
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| Compound Synonyms | Apparicine, (-)-Apparicine, 2122-36-3, CHEBI:78, (13S,14E)-14-ethylidene-12-methylidene-1,10-diazatetracyclo[11.2.2.03,11.04,9]heptadeca-3(11),4,6,8-tetraene, [5S,4E,(-)]-4-Ethylidene-1,3,4,5,6,7-hexahydro-6-methylene-2alpha,5-ethano-2H-azocino[4,3-b]indole, CHEMBL285671, C09036, SCHEMBL22836776, DTXSID30415108, BDBM50593481, AKOS040735348, Q27105225 |
|---|---|
| Topological Polar Surface Area | 19.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 439.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (13S,14E)-14-ethylidene-12-methylidene-1,10-diazatetracyclo[11.2.2.03,11.04,9]heptadeca-3(11),4,6,8-tetraene |
| Prediction Hob | 1.0 |
| Xlogp | 2.7 |
| Molecular Formula | C18H20N2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LCVACABZTLIWCE-CRAFIKPXSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -3.677 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.138 |
| Compound Name | Apparicine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 264.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 264.163 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 264.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.5383064 |
| Inchi | InChI=1S/C18H20N2/c1-3-13-10-20-9-8-14(13)12(2)18-16(11-20)15-6-4-5-7-17(15)19-18/h3-7,14,19H,2,8-11H2,1H3/b13-3-/t14-/m1/s1 |
| Smiles | C/C=C\1/CN2CC[C@@H]1C(=C)C3=C(C2)C4=CC=CC=C4N3 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tabernaemontana Divaricata (Plant) Rel Props:Source_db:cmaup_ingredients