(12R)-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14,16,18-hexaene-11-carboxamide
PubChem CID: 163037966
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| Topological Polar Surface Area | 64.8 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 499.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (12R)-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14,16,18-hexaene-11-carboxamide |
| Prediction Hob | 1.0 |
| Xlogp | 2.2 |
| Molecular Formula | C18H16N2O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WEYXUOGKMWIBSS-CYBMUJFWSA-N |
| Fcsp3 | 0.2777777777777778 |
| Logs | -4.4 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.83 |
| Compound Name | (12R)-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14,16,18-hexaene-11-carboxamide |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 308.116 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 308.116 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 308.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.9176763565217403 |
| Inchi | InChI=1S/C18H16N2O3/c19-18(21)20-6-5-11-8-14-17(23-9-22-14)16-12-4-2-1-3-10(12)7-13(20)15(11)16/h1-4,8,13H,5-7,9H2,(H2,19,21)/t13-/m1/s1 |
| Smiles | C1CN([C@@H]2CC3=CC=CC=C3C4=C2C1=CC5=C4OCO5)C(=O)N |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Wilsonii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Xanthium Sibiricum (Plant) Rel Props:Source_db:cmaup_ingredients