Diffutidin
PubChem CID: 44257194
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| Compound Synonyms | Diffutidin, 89289-92-9, LK28XSQ4LJ, SCHEMBL22422561, DTXSID60658061, CHEBI:185728, LMPK12020268, Q5275448, (2S)-2-(3,4-dimethoxyphenyl)-3,4-dihydro-2H-chromene-5,7-diol, (2S)-2-(3,4-Dimethoxyphenyl)-3,4-dihydro-2H-1-benzopyran-5,7-diol, 2H-1-Benzopyran-5,7-diol, 2-(3,4-dimethoxyphenyl)-3,4-dihydro-, (S)- |
|---|---|
| Topological Polar Surface Area | 68.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 363.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2S)-2-(3,4-dimethoxyphenyl)-3,4-dihydro-2H-chromene-5,7-diol |
| Prediction Hob | 1.0 |
| Xlogp | 3.0 |
| Molecular Formula | C17H18O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NMMYBAVYBMEWOL-AWEZNQCLSA-N |
| Fcsp3 | 0.2941176470588235 |
| Logs | -3.251 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.135 |
| Compound Name | Diffutidin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 302.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 302.115 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 302.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.8415575636363637 |
| Inchi | InChI=1S/C17H18O5/c1-20-15-5-3-10(7-17(15)21-2)14-6-4-12-13(19)8-11(18)9-16(12)22-14/h3,5,7-9,14,18-19H,4,6H2,1-2H3/t14-/m0/s1 |
| Smiles | COC1=C(C=C(C=C1)[C@@H]2CCC3=C(C=C(C=C3O2)O)O)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Nardostachys Jatamansi (Plant) Rel Props:Source_db:cmaup_ingredients