Valnlvqkqkeolc-uhfffaoysa-
PubChem CID: 11244683
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| Compound Synonyms | VALNLVQKQKEOLC-UHFFFAOYSA-, InChI=1/C18H17N3O4/c1-10(22)16-17-12(11-5-3-4-6-13(11)20-17)9-14(21-16)18(24)19-8-7-15(23)25-2/h3-6,9,20H,7-8H2,1-2H3,(H,19,24) |
|---|---|
| Topological Polar Surface Area | 101.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 538.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 3-[(1-acetyl-9H-pyrido[3,4-b]indole-3-carbonyl)amino]propanoate |
| Prediction Hob | 1.0 |
| Xlogp | 1.8 |
| Molecular Formula | C18H17N3O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VALNLVQKQKEOLC-UHFFFAOYSA-N |
| Fcsp3 | 0.2222222222222222 |
| Logs | -3.058 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.148 |
| Compound Name | Valnlvqkqkeolc-uhfffaoysa- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 339.122 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 339.122 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 339.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.9818761999999994 |
| Inchi | InChI=1S/C18H17N3O4/c1-10(22)16-17-12(11-5-3-4-6-13(11)20-17)9-14(21-16)18(24)19-8-7-15(23)25-2/h3-6,9,20H,7-8H2,1-2H3,(H,19,24) |
| Smiles | CC(=O)C1=C2C(=CC(=N1)C(=O)NCCC(=O)OC)C3=CC=CC=C3N2 |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Stellaria Dichotoma (Plant) Rel Props:Source_db:cmaup_ingredients