N-Ethoxycarbonylpropylcrinasiadine
PubChem CID: 71454342
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| Compound Synonyms | N-Ethoxycarbonylpropylcrinasiadine, ethyl 4-(6-oxo-(1,3)dioxolo(4,5-j)phenanthridin-5-yl)butanoate, ethyl 4-(6-oxo-[1,3]dioxolo[4,5-j]phenanthridin-5-yl)butanoate, CHEMBL2208198 |
|---|---|
| Topological Polar Surface Area | 65.099 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 538.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | ethyl 4-(6-oxo-[1,3]dioxolo[4,5-j]phenanthridin-5-yl)butanoate |
| Prediction Hob | 1.0 |
| Xlogp | 3.0 |
| Molecular Formula | C20H19NO5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BUFRNEZYXLPJJR-UHFFFAOYSA-N |
| Fcsp3 | 0.3 |
| Logs | -3.368 |
| Rotatable Bond Count | 6.0 |
| Logd | 0.73 |
| Compound Name | N-Ethoxycarbonylpropylcrinasiadine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 353.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 353.126 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 353.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.79908033846154 |
| Inchi | InChI=1S/C20H19NO5/c1-2-24-19(22)8-5-9-21-16-7-4-3-6-13(16)14-10-17-18(26-12-25-17)11-15(14)20(21)23/h3-4,6-7,10-11H,2,5,8-9,12H2,1H3 |
| Smiles | CCOC(=O)CCCN1C2=CC=CC=C2C3=CC4=C(C=C3C1=O)OCO4 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Zephyranthes Candida (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all