4'-methyl-2,2'-dioxospiro[1H-indole-3,6'-7,8,9,9a-tetrahydro-1H-quinolizine]-3'-carboxylic acid
PubChem CID: 5318488
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| Topological Polar Surface Area | 86.7 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 655.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4'-methyl-2,2'-dioxospiro[1H-indole-3,6'-7,8,9,9a-tetrahydro-1H-quinolizine]-3'-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 2.2 |
| Molecular Formula | C18H18N2O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QQDWEMDBMCNRPU-UHFFFAOYSA-N |
| Fcsp3 | 0.3888888888888889 |
| Logs | -3.918 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.553 |
| Compound Name | 4'-methyl-2,2'-dioxospiro[1H-indole-3,6'-7,8,9,9a-tetrahydro-1H-quinolizine]-3'-carboxylic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 326.127 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 326.127 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 326.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.5636824000000002 |
| Inchi | InChI=1S/C18H18N2O4/c1-10-15(16(22)23)14(21)9-11-5-4-8-18(20(10)11)12-6-2-3-7-13(12)19-17(18)24/h2-3,6-7,11H,4-5,8-9H2,1H3,(H,19,24)(H,22,23) |
| Smiles | CC1=C(C(=O)CC2N1C3(CCC2)C4=CC=CC=C4NC3=O)C(=O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isatis Tinctoria (Plant) Rel Props:Source_db:cmaup_ingredients