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2D Structure

Spectinomycin


  • SKU Code: CH139882
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Chemical Name - Spectinomycin
Mol Weight - 332.352
Smiles - C[C@H](CC1=O)O[C@H]2O[C@H]([C@H]([C@@H]([C@@H]([C@@H]3NC)O)NC)O)[C@@H]3O[C@@]12O.OS(O)(=O)=O
Property Name Property Value
Mol NameSpectinomycin
Molweight332.352
Monoisotopic Mass332.158353
Clogp-3.1536
Clogs-0.561
H Acceptors9
H Donors5
Total Surface Area223.67
Relative Psa0.4706
Polar Surface Area129.51
Druglikeness4.0103
Mutagenicnone
Tumorigenicnone
Reproductive Effectivenone
Irritantnone
Shape Index0.43478
Molecular Flexibility0.25
Molecular Complexity0.95369
Fragments2
Non H Atoms23
Non Ch Atoms9
Electronegative Atoms9
Stereo Centers9
Rotatable Bonds2
Rings Closures3
Small Rings3
Sp3 Atoms21
Amines2
Alkyl Amines2
Basic Nitrogens2
SmilesC[C@H](CC1=O)O[C@H]2O[C@H]([C@H]([C@@H]([C@@H]([C@@H]3NC)O)NC)O)[C@@H]3O[C@@]12O.OS(O)(=O)=O
InChIKeyInChI=1S/C14H24N2O7.H2O4S/c1-5-4-6(17)14(20)13(21-5)22-12-10(19)7(15-2)9(18)8(16-3)11(12)23-14;1-5(2,3)4/h5,7-13,15-16,18-20H,4H2,1-3H3;(H2,1,2,3,4)/t5-,7-,8-,9+,10-,11+,12-,13-,14-;/m0./s1
InChIXGBFWQUQYQIFLB-PHIDUDHRSA-N

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