93050-80-7
活性黄 145
Name
活性黄 145
pro_formula
C28 H20 Cl N9 O16 S5 . 4 Na
pro_molWeight
1026.26
1Identification
【Name】
活性黄 145
【CAS】
【MDL】
MFCD09028047
【中文同义词】
【EnglishSynonyms】
【pro_formula】
C28 H20 Cl N9 O16 S5 . 4 Na
【pro_molWeight】
1026.26
【Inchi】
InChI=1S/C28H24ClN9O16S5.4Na/c29-25-34-27(31-15-2-1-3-17(10-15)55(40,41)7-6-54-59(51,52)53)36-28(35-25)32-16-4-5-20(21(11-16)33-26(30)39)37-38-22-13-19-14(9-24(22)58(48,49)50)8-18(56(42,43)44)12-23(19)57(45,46)47;;;;/h1-5,8-13H,6-7H2,(H3,30,33,39)(H,42,43,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H2,31,32,34,35,36);;;;/q;4*+1/p-4/b38-37-;;;;
【InChIKey】
InChIKey=UIEBGVDTKLYGTN-WVMIQHBLSA-J
【SMILES】
c1cc(cc(c1)S(=O)(=O)CCOS(=O)(=O)[O-])Nc2nc(nc(n2)Cl)Nc3ccc(c(c3)NC(=O)N)/N=N\c4cc5c(cc(cc5S(=O)(=O)[O-])S(=O)(=O)[O-])cc4S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+]
【MOL File】
2ChemicalProperties
【ComputedProperties】
pro_donors:4
pro_acceptors:25
XLogP3:-3.0
Bulk/Fine:FB
3MaterialMSDS
4CMLFile
活性黄 145.cml
quick_release
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