Vitrofolal C
PubChem CID: 10361525
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| Compound Synonyms | vitrofolal C, CHEMBL515799, 261903-77-9 |
|---|---|
| Topological Polar Surface Area | 85.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 541.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,7-dihydroxy-1,9,10-trimethoxy-7H-benzo[c]fluorene-6-carbaldehyde |
| Prediction Hob | 1.0 |
| Xlogp | 2.7 |
| Molecular Formula | C21H18O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NFTOWXYLSPBKQL-UHFFFAOYSA-N |
| Fcsp3 | 0.1904761904761904 |
| Logs | -6.079 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.647 |
| Compound Name | Vitrofolal C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 366.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 366.11 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 366.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.993306318518519 |
| Inchi | InChI=1S/C21H18O6/c1-25-15-7-12-13(8-16(15)26-2)20(24)17-11(9-22)6-10-4-5-14(23)21(27-3)18(10)19(12)17/h4-9,20,23-24H,1-3H3 |
| Smiles | COC1=C(C=C2C(=C1)C(C3=C(C=C4C=CC(=C(C4=C23)OC)O)C=O)O)OC |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Vitex Rotundifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all