(3R,4R)-4-[4-(2-cyanoethoxy)phenyl]-3,4-dihydroxybutanenitrile
PubChem CID: 163005368
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| Topological Polar Surface Area | 97.3 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 333.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (3R,4R)-4-[4-(2-cyanoethoxy)phenyl]-3,4-dihydroxybutanenitrile |
| Prediction Hob | 1.0 |
| Xlogp | -0.2 |
| Molecular Formula | C13H14N2O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JYKAXUOTCMVBDT-CHWSQXEVSA-N |
| Fcsp3 | 0.3846153846153846 |
| Logs | -2.378 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.415 |
| Compound Name | (3R,4R)-4-[4-(2-cyanoethoxy)phenyl]-3,4-dihydroxybutanenitrile |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 246.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 246.1 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 246.26 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.0915158666666664 |
| Inchi | InChI=1S/C13H14N2O3/c14-7-1-9-18-11-4-2-10(3-5-11)13(17)12(16)6-8-15/h2-5,12-13,16-17H,1,6,9H2/t12-,13-/m1/s1 |
| Smiles | C1=CC(=CC=C1[C@H]([C@@H](CC#N)O)O)OCCC#N |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Azadirachta Indica (Plant) Rel Props:Source_db:cmaup_ingredients