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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 Weight:
176.21899999999997 g/mol
Names and Synonyms:
Serotonin
5-Hydroxytriptamine
5-Hydroxyltryptamine
Enteramin
Tryptamine, 5-hydroxy-
Thrombotonin
Thrombocytin
Substance DS
Serotonin
5-Hydroxytryptamine
5-Hydroxy-3-(β-aminoethyl)indole
5-HTA
Enteramine
DS substance
3-(2-Aminoethyl)indol-5-ol
3-(β-Aminoethyl)-5-hydroxyindole
5-HT
3-(2-Aminoethyl)-1H-indol-5-ol
Indol-5-ol, 3-(2-aminoethyl)-
1H-Indol-5-ol, 3-(2-aminoethyl)-
Identifiers:
SMILES:
NCCc1c[nH]c2ccc(O)cc12
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
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
| Category | Property | Value | Source |
|---|---|---|---|
| Molecular | Molecular Weight | 176.21899999999997 g/mol | RDKit |
| Exact | Exact Molecular Weight | 176.094963004 g/mol | RDKit |
| Heavy | Heavy Atom Count | 13 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 3 count | RDKit | |
| Rotatable | Rotatable Bonds | 2 count | RDKit |
| Aromatic | Aromatic Ring Count | 2 count | RDKit |
| Topological | Topological Polar Surface Area | 62.040000000000006 Ų | RDKit |
| Physical Properties | LogP | 1.3747 | RDKit |
| molecular_mass | 176.22 g/mol | Legacy Database | |
| wikipedia_url | https://en.wikipedia.org/wiki/Serotonin | Legacy Database | |
| cas-canonical-smile | OC=1C=CC=2NC=C(C2C1)CCN | Legacy Database | |
| cas-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 | Legacy Database | |
| cas-inchi-key | InChIKey=QZAYGJVTTNCVMB-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | 167.5 °C | Legacy Database | |
| cas-name | Serotonin | Legacy Database | |
| wikipedia-name | Serotonin | Legacy Database | |
| Molar | Molar Refractivity | 52.721900000000026 | RDKit |
