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HF688[a] structure

HF688[a]
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1. Names and Identifiers
1.1 Name
HF688[a]
1.2 CAS No.
2903520-96-5
1.4 Molecular Formula
C29H34N6O2S
1.5 Inchi
InChI=1S/C29H34N6O2S/c1-29(2,3)37-28(36)30-15-14-26-33-31-25(32-34-26)13-12-24-11-10-23(38-24)9-8-20-18-21-6-4-16-35-17-5-7-22(19-20)27(21)35/h8-13,18-19H,4-7,14-17H2,1-3H3,(H,30,36)/b9-8+,13-12+
1.6 InChkey
BWKXDRSQMSIIRM-AFAJWACHSA-N
1.7 Canonical Smiles
CC(C)(C)OC(=O)NCCC1=NN=C(\C=C\C2=CC=C(S2)\C=C\C2=CC3=C4N(CCCC4=C2)CCC3)N=N1
2. Properties
2.1 pKa
11.57±0.46(predicted)
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1. Names and Identifiers
2. Properties
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