4-[5-[(2R)-2-hydroxypropyl]-3-methyl-1-benzofuran-2-yl]phenol
PubChem CID: 163035457
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| Topological Polar Surface Area | 53.6 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 337.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 4-[5-[(2R)-2-hydroxypropyl]-3-methyl-1-benzofuran-2-yl]phenol |
| Prediction Hob | 1.0 |
| Xlogp | 4.0 |
| Molecular Formula | C18H18O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NWDOIMZCKBRADD-LLVKDONJSA-N |
| Fcsp3 | 0.2222222222222222 |
| Logs | -4.4 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.307 |
| Compound Name | 4-[5-[(2R)-2-hydroxypropyl]-3-methyl-1-benzofuran-2-yl]phenol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 282.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 282.126 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 282.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.447373228571428 |
| Inchi | InChI=1S/C18H18O3/c1-11(19)9-13-3-8-17-16(10-13)12(2)18(21-17)14-4-6-15(20)7-5-14/h3-8,10-11,19-20H,9H2,1-2H3/t11-/m1/s1 |
| Smiles | CC1=C(OC2=C1C=C(C=C2)C[C@@H](C)O)C3=CC=C(C=C3)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ageratum Conyzoides (Plant) Rel Props:Source_db:cmaup_ingredients