Cefquinome sulfate

C₂₃H₂₆N₆O₉S₃CAS 118443-89-3626.67 g/mol

Open in Covalent MOL file

Alkene Amide Carboxylic acid Lactam Oxime Primary amine Sulfide

Properties

Molecular formula: C₂₃H₂₆N₆O₉S₃
Molar mass: 626.67 g/mol
Exact mass: 626.0923 Da
logP: -1.31Crippen estimate
Polar surface area: 228.5 Å²
H-bond donors / acceptors: 4 / 12
Rotatable bonds: 7
Stereocentres: R, Rin SMILES atom order
Double bonds: ZE/Z, in SMILES order

Identifiers

CAS number

118443-89-3

SMILES

CO/N=C(/C1=CSC(=N1)N)\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)C[N+]4=CC=CC5=C4CCCC5)C(=O)[O-].OS(=O)(=O)O

InChIKey

KYOHRXSGUROPGY-OFNLCGNNSA-N

InChI

InChI=1S/C23H24N6O5S2.H2O4S/c1-34-27-16(14-11-36-23(24)25-14)19(30)26-17-20(31)29-18(22(32)33)13(10-35-21(17)29)9-28-8-4-6-12-5-2-3-7-15(12)28;1-5(2,3)4/h4,6,8,11,17,21H,2-3,5,7,9-10H2,1H3,(H3-,24,25,26,30,32,33);(H2,1,2,3,4)/b27-16-;/t17-,21-;/m1./s1

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Work with Cefquinome sulfate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

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Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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