5671-55-6
K 858
Name
K 858
Formula
C13 H15 N3 O2 S
MolWeight
277.346
1Identification
【Name】
K 858
【CAS】
【MDL】
MFCD00181155
【English Synonyms】
【Formula】
C13 H15 N3 O2 S
【MolWeight】
277.346
【Inchi】
InChI=1S/C13H15N3O2S/c1-9(17)14-12-15-16(10(2)18)13(3,19-12)11-7-5-4-6-8-11/h4-8H,1-3H3,(H,14,15,17)
【InChIKey】
InChIKey=JEFVYQYZCAVNTP-UHFFFAOYSA-N
【SMILES】
CC(=O)NC1=NN(C(S1)(C)c2ccccc2)C(=O)C
【MOL File】
2Chemical and Physical Properties
【Computed Properties】
H bond donor:1
H bond acceptor:5
XLogP3:1.0
Bulk/Fine:F
3Material Safety Data Sheet(MSDS)
【Safety informationSymbol】
【Signal word】
【Hazard statements】
【hazard symbol】
【Risk Code】
【WGK Germany】
1
4CML File
K 858.cml
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