501948-05-6
ROSABULIN
Name
ROSABULIN
Formula
C22 H16 N4 O2 S
MolWeight
400.46
1Identification
【Name】
ROSABULIN
【CAS】
【MDL】
MFCD13152388
【English Synonyms】
【Formula】
C22 H16 N4 O2 S
【MolWeight】
400.46
【Inchi】
InChI=1S/C22H16N4O2S/c1-14-10-20(29-25-14)24-22(28)21(27)18-12-17(26-9-3-2-4-19(18)26)11-15-5-7-16(13-23)8-6-15/h2-10,12H,11H2,1H3,(H,24,28)
【InChIKey】
InChIKey=IZZYUABKZYIINT-UHFFFAOYSA-N
【SMILES】
Cc1cc(sn1)NC(=O)C(=O)c2cc(n3c2cccc3)Cc4ccc(cc4)C#N
【MOL File】
2Chemical and Physical Properties
【Computed Properties】
H bond donor:1
H bond acceptor:6
XLogP3:4.0
Bulk/Fine:F
3Material Safety Data Sheet(MSDS)
4CML File
ROSABULIN.cml
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