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Psilocybin
CAS: 520-52-5 | C12H17N2O4P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 520-52-5
- Molecular Formula
- C12H17N2O4P
- Molecular Mass
- 284.252 g/mol
Identifiers
CAS Registry Number
520-52-5
SMILES
CN(C)CCc1c[nH]c2cccc(OP(O)(O)=O)c12
InChI
InChI=1S/C12H17N2O4P/c1-14(2)7-6-9-8-13-10-4-3-5-11(12(9)10)18-19(15,16)17/h3-5,8,13H,6-7H2,1-2H3,(H2,15,16,17)/p+1
Names and Synonyms
- Psilocybin Common Name
- [3-(2-Dimethylaminoethyl)-1H-indol-4-yl] dihydrogen phosphate IUPAC Name
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 284.252 g/mol | RDKit |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 85.79 Ų | RDKit |
| LogP | 1.7435 | RDKit |
| 1.7097 | chempirical lib | |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
