3-[(4S)-3,6-dioxo-1-propylidene-4H-pyrazino[2,1-b]quinazolin-4-yl]propanamide
PubChem CID: 162865679
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| Topological Polar Surface Area | 105.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 625.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 3-[(4S)-3,6-dioxo-1-propylidene-4H-pyrazino[2,1-b]quinazolin-4-yl]propanamide |
| Prediction Hob | 1.0 |
| Xlogp | 0.6 |
| Molecular Formula | C17H18N4O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IJOMOOCLEPIMNQ-ZDUSSCGKSA-N |
| Fcsp3 | 0.2941176470588235 |
| Logs | -2.483 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.082 |
| Compound Name | 3-[(4S)-3,6-dioxo-1-propylidene-4H-pyrazino[2,1-b]quinazolin-4-yl]propanamide |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 326.138 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 326.138 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 326.35 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.703240533333333 |
| Inchi | InChI=1S/C17H18N4O3/c1-2-5-12-15-19-11-7-4-3-6-10(11)17(24)21(15)13(16(23)20-12)8-9-14(18)22/h3-7,13H,2,8-9H2,1H3,(H2,18,22)(H,20,23)/t13-/m0/s1 |
| Smiles | CCC=C1C2=NC3=CC=CC=C3C(=O)N2[C@H](C(=O)N1)CCC(=O)N |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Callicarpa Pilosissima (Plant) Rel Props:Source_db:cmaup_ingredients