1,2,5-Trimethoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium
PubChem CID: 5315816
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| Topological Polar Surface Area | 50.0 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 561.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,2,5-trimethoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium |
| Prediction Hob | 1.0 |
| Xlogp | 4.5 |
| Molecular Formula | C22H20NO5+ |
| Prediction Swissadme | 0.0 |
| Inchi Key | MFHSASJJLSOHPD-UHFFFAOYSA-N |
| Fcsp3 | 0.2272727272727272 |
| Logs | -7.685 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.705 |
| Compound Name | 1,2,5-Trimethoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 378.134 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 378.134 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 378.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.330319085714287 |
| Inchi | InChI=1S/C22H20NO5/c1-23-10-15-13(5-6-16(24-2)22(15)26-4)20-19(25-3)8-12-7-17-18(28-11-27-17)9-14(12)21(20)23/h5-10H,11H2,1-4H3/q+1 |
| Smiles | C[N+]1=C2C3=CC4=C(C=C3C=C(C2=C5C=CC(=C(C5=C1)OC)OC)OC)OCO4 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Chelidonium Majus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Goniothalamus Cheliensis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Hylomecon Japonica (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Lamprocapnos Spectabilis (Plant) Rel Props:Source_db:cmaup_ingredients