(1S,2S)-1-Phenyl-1,2-propanediol
PubChem CID: 10307877
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| Compound Synonyms | (1S,2S)-1-Phenyl-1,2-propanediol, SCHEMBL12761516, 1075-05-4, Rel-(1S,2S)-1-phenylpropane-1,2-diol |
|---|---|
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 11.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 108.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1S,2S)-1-phenylpropane-1,2-diol |
| Prediction Hob | 1.0 |
| Xlogp | 1.1 |
| Molecular Formula | C9H12O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MZQZXSHFWDHNOW-IONNQARKSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -0.661 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.274 |
| Compound Name | (1S,2S)-1-Phenyl-1,2-propanediol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 152.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 152.084 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 152.19 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.7419329636363636 |
| Inchi | InChI=1S/C9H12O2/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7,9-11H,1H3/t7-,9+/m0/s1 |
| Smiles | C[C@@H]([C@H](C1=CC=CC=C1)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Acacia Mollissima (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Euphorbia Milii (Plant) Rel Props:Source_db:cmaup_ingredients