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Molecule
7-Amino-3-Cephem-4-Carboxylic Acid
CAS: 36923-17-8 · C7H8N2O3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 36923-17-8
- Molecular Formula
- C7H8N2O3S
- Molecular Mass
- 200.22 g/mol
Identifiers
CAS Registry Number
36923-17-8
SMILES
N[C@@H]1C(=O)N2C(C(=O)O)=CCS[C@H]12
InChI Key
RJFPBECTFIUTHB-INEUFUBQSA-N
InChI
InChI=1S/C7H8N2O3S/c8-4-5(10)9-3(7(11)12)1-2-13-6(4)9/h1,4,6H,2,8H2,(H,11,12)/t4-,6-/m1/s1
Names and Synonyms
- 7-Amino-3-Cephem-4-Carboxylic Acid Systematic Name
- 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-amino-8-oxo-, (6R,7R)- Synonym
- 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-amino-8-oxo-, (6R-trans)- Synonym
- (6R,7R)-7-Amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Synonym
- Ceph-3-em-4-carboxylic acid, 7β-amino- Synonym
- 7-Amino-3-cephem-4-carboxylic acid Synonym
- 7β-Amino-3-cephem-4-carboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 200.22 g/mol | CAS Common Chemistry |
| 200.219 g/mol | RDKit | |
| 200.212 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C1=CCSC2N1C(=O)C2N | CAS Common Chemistry |
| InChI | InChI=1S/C7H8N2O3S/c8-4-5(10)9-3(7(11)12)1-2-13-6(4)9/h1,4,6H,2,8H2,(H,11,12)/t4-,6-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=RJFPBECTFIUTHB-INEUFUBQSA-N | CAS Common Chemistry |
| Name | 7-Amino-3-cephem-4-carboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 83.63000000000001 Ų | RDKit |
| 83.63 Ų | RDKit | |
| LogP | -0.8026999999999995 | RDKit |
| -0.8027 | RDKit | |
| Molar Refractivity | 46.78620000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4286 | RDKit |
| 0.43 | chempirical lib | |
| Exact Mass | 200.025563116 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
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40
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 = 200.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H8N2O3S.
