Vitrofolal E
PubChem CID: 10947295
Connections displayed (default: 10).
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| Compound Synonyms | Vitrofolal E, CHEMBL486412, SCHEMBL5424459, 6-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-7-methoxynaphthalene-2-carbaldehyde, 345902-01-4 |
|---|---|
| Topological Polar Surface Area | 76.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 428.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-7-methoxynaphthalene-2-carbaldehyde |
| Prediction Hob | 1.0 |
| Xlogp | 3.5 |
| Molecular Formula | C19H16O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ASJBFNXTDMUMBC-UHFFFAOYSA-N |
| Fcsp3 | 0.1052631578947368 |
| Logs | -4.365 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.048 |
| Compound Name | Vitrofolal E |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 324.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 324.1 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 324.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.278891733333333 |
| Inchi | InChI=1S/C19H16O5/c1-23-18-7-12(3-4-16(18)21)14-6-11(10-20)5-13-8-19(24-2)17(22)9-15(13)14/h3-10,21-22H,1-2H3 |
| Smiles | COC1=C(C=CC(=C1)C2=CC(=CC3=CC(=C(C=C32)O)OC)C=O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Vitex Negundo (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Vitex Rotundifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all