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Molecule
Creatine, Monohydrate
CAS: 6020-87-7 · C4H11N3O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 6020-87-7
- Molecular Formula
- C4H11N3O3
- Molecular Mass
- 149.15 g/mol
Identifiers
CAS Registry Number
6020-87-7
SMILES
CN(CC(=O)O)C(=N)N.O
InChI Key
MEJYXFHCRXAUIL-UHFFFAOYSA-N
InChI
InChI=1S/C4H9N3O2.H2O/c1-7(4(5)6)2-3(8)9;/h2H2,1H3,(H3,5,6)(H,8,9);1H2
Names and Synonyms
- Creatine, Monohydrate Synonym
- Glycine, N-(aminoiminomethyl)-N-methyl-, hydrate (1:1) Synonym
- Creatine, monohydrate Synonym
- Glycine, N-(aminoiminomethyl)-N-methyl-, monohydrate Synonym
- Creapure Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 149.15 g/mol | CAS Common Chemistry |
| 149.14999999999995 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CN(C(=N)N)C.O | CAS Common Chemistry |
| InChI | InChI=1S/C4H9N3O2.H2O/c1-7(4(5)6)2-3(8)9;/h2H2,1H3,(H3,5,6)(H,8,9);1H2 | CAS Common Chemistry |
| InChI Key | InChIKey=MEJYXFHCRXAUIL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Creatine, monohydrate | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 121.91000000000001 Ų | RDKit |
| 121.91 Ų | RDKit | |
| LogP | -1.9284299999999988 | RDKit |
| -1.9284 | RDKit | |
| Molar Refractivity | 35.7937 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 149.080041212 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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 = 149.15 g/mol. Edit any field — others recompute live.
