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Molecule
D-Kynurenine
CAS: 13441-51-5 · C10H12N2O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 13441-51-5
- Molecular Formula
- C10H12N2O3
- Molecular Mass
- 208.22 g/mol
Identifiers
CAS Registry Number
13441-51-5
SMILES
Nc1ccccc1C(=O)C[C@@H](N)C(=O)O
InChI Key
YGPSJZOEDVAXAB-MRVPVSSYSA-N
InChI
InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m1/s1
Names and Synonyms
- D-Kynurenine Synonym
- Benzenebutanoic acid, α,2-diamino-γ-oxo-, (αR)- Synonym
- Alanine, 3-anthraniloyl-, D- Synonym
- Benzenebutanoic acid, α,2-diamino-γ-oxo-, (R)- Synonym
- (αR)-α,2-Diamino-γ-oxobenzenebutanoic acid Synonym
- D-Kynurenine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 208.22 g/mol | CAS Common Chemistry |
| 208.21699999999998 g/mol | RDKit | |
| 208.217 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(N)CC(=O)C=1C=CC=CC1N | CAS Common Chemistry |
| InChI | InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=YGPSJZOEDVAXAB-MRVPVSSYSA-N | CAS Common Chemistry |
| Name | D-Kynurenine | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 106.41000000000001 Ų | RDKit |
| 106.41 Ų | RDKit | |
| LogP | 0.2535000000000001 | RDKit |
| 0.2535 | RDKit | |
| Molar Refractivity | 55.41310000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 208.084792244 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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.
External Resources
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MW = 208.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H12N2O3.
