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Molecule
Amfonelic Acid
CAS: 15180-02-6 · C18H16N2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 15180-02-6
- Molecular Formula
- C18H16N2O3
- Molecular Mass
- 308.34 g/mol
Identifiers
CAS Registry Number
15180-02-6
SMILES
CCn1cc(C(=O)O)c(=O)c2ccc(Cc3ccccc3)nc21
InChI Key
WHHHJDGNBVQNAU-UHFFFAOYSA-N
InChI
InChI=1S/C18H16N2O3/c1-2-20-11-15(18(22)23)16(21)14-9-8-13(19-17(14)20)10-12-6-4-3-5-7-12/h3-9,11H,2,10H2,1H3,(H,22,23)
Names and Synonyms
- Amfonelic Acid Synonym
- 1,8-Naphthyridine-3-carboxylic acid, 1-ethyl-1,4-dihydro-4-oxo-7-(phenylmethyl)- Synonym
- 1,8-Naphthyridine-3-carboxylic acid, 7-benzyl-1-ethyl-1,4-dihydro-4-oxo- Synonym
- 1-Ethyl-1,4-dihydro-4-oxo-7-(phenylmethyl)-1,8-naphthyridine-3-carboxylic acid Synonym
- Amfonelic acid Synonym
- 7-Benzyl-1-ethyl-1,4-dihydro-4-oxo-1,8-naphthyridine-3-carboxylic acid Synonym
- NCA Synonym
- Win 25978 Synonym
- NSC 100638 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 308.34 g/mol | CAS Common Chemistry |
| 308.337 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CN(C2=NC(=CC=C2C1=O)CC=3C=CC=CC3)CC | CAS Common Chemistry |
| InChI | InChI=1S/C18H16N2O3/c1-2-20-11-15(18(22)23)16(21)14-9-8-13(19-17(14)20)10-12-6-4-3-5-7-12/h3-9,11H,2,10H2,1H3,(H,22,23) | CAS Common Chemistry |
| InChI Key | InChIKey=WHHHJDGNBVQNAU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Amfonelic acid | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| 3 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 72.19 Ų | RDKit |
| 78.73 Ų | chempirical lib | |
| LogP | 2.705400000000001 | RDKit |
| 2.7054 | RDKit | |
| Molar Refractivity | 87.88430000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| 0.17 | chempirical lib | |
| Exact Mass | 308.116092372 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
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| 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 = 308.34 g/mol. Edit any field — others recompute live.
