Acetic acid,(5-oxopiperazinylidene)-,ethyl ester,(2E)-(9ci)
PubChem CID: 45099884
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| Compound Synonyms | Acetic acid,(5-oxopiperazinylidene)-,ethyl ester,(2E)-(9ci) |
|---|---|
| Topological Polar Surface Area | 67.4 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 13.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 248.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | ethyl (2E)-2-(5-oxopiperazin-2-ylidene)acetate |
| Prediction Hob | 1.0 |
| Xlogp | -0.4 |
| Molecular Formula | C8H12N2O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KKCWWMYBPGHAPQ-ZZXKWVIFSA-N |
| Fcsp3 | 0.5 |
| Logs | 0.451 |
| Rotatable Bond Count | 3.0 |
| Logd | -0.786 |
| Compound Name | Acetic acid,(5-oxopiperazinylidene)-,ethyl ester,(2E)-(9ci) |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 184.085 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 184.085 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 184.19 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -0.7588089999999998 |
| Inchi | InChI=1S/C8H12N2O3/c1-2-13-8(12)3-6-4-10-7(11)5-9-6/h3,9H,2,4-5H2,1H3,(H,10,11)/b6-3+ |
| Smiles | CCOC(=O)/C=C/1\CNC(=O)CN1 |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Saussurea Costus (Plant) Rel Props:Source_db:cmaup_ingredients