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Selenocysteine
CAS: 10236-58-5 | C3H7NO2Se
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
10236-58-5
Molecular Formula:
C3H7NO2Se
Molecular Mass:
168.05 g/mol
Names and Synonyms:
Selenocysteine
L-Alanine, 3-selenyl-
3-Selenyl-L-alanine
L-Selenocysteine
Seleno-L-cysteine
2: PN: CN110483619 PAGE: 2 claimed sequence
Identifiers:
SMILES:
N[C@@H](C[SeH])C(=O)O
InChI:
InChI=1S/C3H7NO2Se/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 168.05 g/mol | CAS Common Chemistry |
| 168.054 g/mol | RDKit | |
| 168.964199764 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Selenocysteine | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C(N)C[SeH] | CAS Common Chemistry |
| InChI | InChI=1S/C3H7NO2Se/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=ZKZBPNGNEQAJSX-REOHCLBHSA-N | CAS Common Chemistry |
| Name | L-Selenocysteine | CAS Common Chemistry |
| Selenocysteine | CAS Common Chemistry | |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 63.32000000000001 Ų | RDKit |
| LogP | -1.2826000000000002 | RDKit |
| Molar Refractivity | 27.567199999999996 | RDKit |
