Basic information
- CAS
130970-57-9- Standard SMILES
CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cn3c(=O)oc4ccccc43)[C@H]2SC1- InChIKey
RRJMJOCOTPUQTQ-IUODEOHRSA-N- Molecular formula
- C17H15N3O6S
- Average molar mass
- 389.4 g/mol
- Monoisotopic mass
- 389.06815638
Names & identifiers
- Preferred name
- 7-(2-Benzoxazolon-3-ylacetamido)desacetoxycephalosporanic acid
- IUPAC
- (6R,7R)-3-methyl-8-oxo-7-[[2-(2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
- English name
- 7-(2-benzoxazolon-3-ylacetamido)desacetoxycephalosporanic acid
- Molecular formula
- C17H15N3O6S
- Molecular weight
- 389.38
Names & synonyms
7-Boamdca7-(2-Benzoxazolon-3-ylacetamido)desacetoxycephalosporanic acid130970-57-9RefChem:105668(6R,7R)-3-methyl-8-oxo-7-[[2-(2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acidDTXSID90926987(6R,7R)-7-{[1-Hydroxy-2-(2-oxo-1,3-benzoxazol-3(2H)-yl)ethylidene]amino}-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid7-{[1-Hydroxy-2-(2-oxo-1,3-benzoxazol-3(2H)-yl)ethylidene]amino}-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 3-methyl-8-oxo-7-[[(2-oxo-3(2H)-benzoxazolyl)acetyl]amino]-, (6R-trans)- (9CI)
Database identifiers
- CAS
130970-57-9- PubChem CID
- 192259
- DTXSID
DTXSID90926987
Properties
Computed structural properties
- XLogP
- 0.4
- Topological polar surface area
- 142 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 4
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 753
Physicochemical properties
- Density
- 1.668 · 1.668±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 3.124 · 3.124±0.50(predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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