N-[(1R,2S)-1-[4-(2-cyanoethoxy)phenyl]-1,3-dihydroxypropan-2-yl]formamide
PubChem CID: 162957338
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| Topological Polar Surface Area | 103.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 307.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | N-[(1R,2S)-1-[4-(2-cyanoethoxy)phenyl]-1,3-dihydroxypropan-2-yl]formamide |
| Prediction Hob | 1.0 |
| Xlogp | -0.6 |
| Molecular Formula | C13H16N2O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JJOCQIWGYDLOEN-QWHCGFSZSA-N |
| Fcsp3 | 0.3846153846153846 |
| Logs | -1.899 |
| Rotatable Bond Count | 7.0 |
| Logd | 0.009 |
| Compound Name | N-[(1R,2S)-1-[4-(2-cyanoethoxy)phenyl]-1,3-dihydroxypropan-2-yl]formamide |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 264.111 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 264.111 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 264.28 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.1053264105263159 |
| Inchi | InChI=1S/C13H16N2O4/c14-6-1-7-19-11-4-2-10(3-5-11)13(18)12(8-16)15-9-17/h2-5,9,12-13,16,18H,1,7-8H2,(H,15,17)/t12-,13+/m0/s1 |
| Smiles | C1=CC(=CC=C1[C@H]([C@H](CO)NC=O)O)OCCC#N |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Azadirachta Indica (Plant) Rel Props:Source_db:cmaup_ingredients