N-Ethoxycarbonylethylcrinasiadine
PubChem CID: 71454344
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| Compound Synonyms | N-Ethoxycarbonylethylcrinasiadine, ethyl 3-(6-oxo-(1,3)dioxolo(4,5-j)phenanthridin-5-yl)propanoate, ethyl 3-(6-oxo-[1,3]dioxolo[4,5-j]phenanthridin-5-yl)propanoate, CHEMBL2208206 |
|---|---|
| Topological Polar Surface Area | 65.099 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 524.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | ethyl 3-(6-oxo-[1,3]dioxolo[4,5-j]phenanthridin-5-yl)propanoate |
| Prediction Hob | 1.0 |
| Xlogp | 2.6 |
| Molecular Formula | C19H17NO5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NITMZBGVDDZNHZ-UHFFFAOYSA-N |
| Fcsp3 | 0.2631578947368421 |
| Logs | -5.582 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.426 |
| Compound Name | N-Ethoxycarbonylethylcrinasiadine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 339.111 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 339.111 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 339.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.5735514 |
| Inchi | InChI=1S/C19H17NO5/c1-2-23-18(21)7-8-20-15-6-4-3-5-12(15)13-9-16-17(25-11-24-16)10-14(13)19(20)22/h3-6,9-10H,2,7-8,11H2,1H3 |
| Smiles | CCOC(=O)CCN1C2=CC=CC=C2C3=CC4=C(C=C3C1=O)OCO4 |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Brugmansia Candida (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Lysimachia Candida (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Tephrosia Candida (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Vellozia Candida (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Zephyranthes Candida (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Zephyranthes Carinata (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Zephyranthes Flava (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Zephyranthes Grandiflora (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Zephyranthes Rosea (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Zephyranthes Sulphurea (Plant) Rel Props:Reference: