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126598-32-1 | 7H-1,2,4-Triazolo[3,4-b][1,3,4]thiadiazine-6-acetic acid, 3-(1,3-benzodioxol-5-yl)-
CAS No: 126598-32-1 Catalog No: AG000SZA MDL No:
Product Description
Catalog Number:
AG000SZA
Chemical Name:
7H-1,2,4-Triazolo[3,4-b][1,3,4]thiadiazine-6-acetic acid, 3-(1,3-benzodioxol-5-yl)-
CAS Number:
126598-32-1
Molecular Formula:
C13H10N4O4S
Molecular Weight:
318.3079
IUPAC Name:
2-[3-(1,3-benzodioxol-5-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]acetic acid
InChI:
InChI=1S/C13H10N4O4S/c18-11(19)4-8-5-22-13-15-14-12(17(13)16-8)7-1-2-9-10(3-7)21-6-20-9/h1-3H,4-6H2,(H,18,19)
InChI Key:
IIXASGZRRMUWMU-UHFFFAOYSA-N
SMILES:
OC(=O)CC1=Nn2c(SC1)nnc2c1ccc2c(c1)OCO2
Properties
Complexity:
491
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
318.042g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
318.307g/mol
Monoisotopic Mass:
318.042g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
124A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.4
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