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Molecule
Serotonin
CAS: 50-67-9 · C10H12N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 50-67-9
- Molecular Formula
- C10H12N2O
- Molecular Mass
- 176.22 g/mol
Identifiers
CAS Registry Number
50-67-9
SMILES
NCCc1c[nH]c2ccc(O)cc12
InChI Key
QZAYGJVTTNCVMB-UHFFFAOYSA-N
InChI
InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2
Names and Synonyms
- Serotonin Common Name
- 1H-Indol-5-ol, 3-(2-aminoethyl)- Synonym
- Indol-5-ol, 3-(2-aminoethyl)- Synonym
- 3-(2-Aminoethyl)-1H-indol-5-ol Synonym
- 5-HT Synonym
- 3-(β-Aminoethyl)-5-hydroxyindole Synonym
- 3-(2-Aminoethyl)indol-5-ol Synonym
- DS substance Synonym
- Enteramine Synonym
- 5-HTA Synonym
- 5-Hydroxy-3-(β-aminoethyl)indole Synonym
- 5-Hydroxytryptamine Synonym
- Serotonin Synonym
- Substance DS Synonym
- Thrombocytin Synonym
- Thrombotonin Synonym
- Tryptamine, 5-hydroxy- Synonym
- Enteramin Synonym
- 5-Hydroxyltryptamine Synonym
- 5-Hydroxytriptamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 176.22 g/mol | CAS Common Chemistry |
| 176.21899999999997 g/mol | RDKit | |
| 176.219 g/mol | RDKit | |
| 177.227 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Serotonin | CAS Common Chemistry |
| Canonical SMILES | OC=1C=CC=2NC=C(C2C1)CCN | CAS Common Chemistry |
| InChI | InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 | CAS Common Chemistry |
| InChI Key | InChIKey=QZAYGJVTTNCVMB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 167.5 °C | CAS Common Chemistry |
| Name | Serotonin | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 62.040000000000006 Ų | RDKit |
| 62.04 Ų | RDKit | |
| 58.25 Ų | chempirical lib | |
| LogP | 1.3747 | RDKit |
| 1.4 | chempirical lib | |
| Molar Refractivity | 52.721900000000026 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 176.094963004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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5
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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.
External Resources
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MW = 176.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H12N2O.
