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133280-17-8 | Dodecanethioic acid, S-(1-ethenyl-1H-pyrazolo[3,4-b]pyrazin-5-yl) ester
CAS No: 133280-17-8 Catalog No: AG0014JO MDL No:
Product Description
Catalog Number:
AG0014JO
Chemical Name:
Dodecanethioic acid, S-(1-ethenyl-1H-pyrazolo[3,4-b]pyrazin-5-yl) ester
CAS Number:
133280-17-8
Molecular Formula:
C19H28N4OS
Molecular Weight:
360.5168
IUPAC Name:
S-(1-ethenylpyrazolo[3,4-b]pyrazin-5-yl) dodecanethioate
InChI:
InChI=1S/C19H28N4OS/c1-3-5-6-7-8-9-10-11-12-13-18(24)25-17-15-20-19-16(22-17)14-21-23(19)4-2/h4,14-15H,2-3,5-13H2,1H3
InChI Key:
DXGHDLQDIZUYAC-UHFFFAOYSA-N
SMILES:
CCCCCCCCCCCC(=O)Sc1cnc2c(n1)cnn2C=C
Properties
Complexity:
407
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
360.198g/mol
Formal Charge:
0
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
360.52g/mol
Monoisotopic Mass:
360.198g/mol
Rotatable Bond Count:
13
Topological Polar Surface Area:
86A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
6.2
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