(E)-but-2-enedioic acid
PubChem CID: 54592164
Connections displayed (default: 10).
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| Compound Synonyms | NSC169490, NSC-169490 |
|---|---|
| Topological Polar Surface Area | 123.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 634.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-but-2-enedioic acid, 7-methyl-N-propan-2-yl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide |
| Prediction Hob | 1.0 |
| Molecular Formula | C23H27N3O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UMGLFUQISKBALO-WLHGVMLRSA-N |
| Fcsp3 | 0.3478260869565217 |
| Logs | -1.957 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.397 |
| Compound Name | (E)-but-2-enedioic acid, 7-methyl-N-propan-2-yl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 425.195 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 425.195 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 425.5 |
| Covalent Unit Count | 2.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.7060457096774204 |
| Inchi | InChI=1S/C19H23N3O.C4H4O4/c1-11(2)21-19(23)13-7-15-14-5-4-6-16-18(14)12(9-20-16)8-17(15)22(3)10-13, 5-3(6)1-2-4(7)8/h4-7,9,11,13,17,20H,8,10H2,1-3H3,(H,21,23), 1-2H,(H,5,6)(H,7,8)/b, 2-1+ |
| Smiles | CC(C)NC(=O)C1CN(C2CC3=CNC4=CC=CC(=C34)C2=C1)C.C(=C/C(=O)O)\C(=O)O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ipomoea Argyrophylla (Plant) Rel Props:Source_db:cmaup_ingredients