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81546-15-8 | 3-methyl-7-oxo-3-(1h-1,2,3-triazol-1-ylmethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid 4,4-dioxide
CAS No: 81546-15-8 Catalog No: AG005JUE MDL No:
Product Description
Catalog Number:
AG005JUE
Chemical Name:
3-methyl-7-oxo-3-(1h-1,2,3-triazol-1-ylmethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid 4,4-dioxide
CAS Number:
81546-15-8
Molecular Formula:
C10H12N4O5S
Molecular Weight:
300.2911
IUPAC Name:
3-methyl-4,4,7-trioxo-3-(triazol-1-ylmethyl)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
InChI:
InChI=1S/C10H12N4O5S/c1-10(5-13-3-2-11-12-13)8(9(16)17)14-6(15)4-7(14)20(10,18)19/h2-3,7-8H,4-5H2,1H3,(H,16,17)
InChI Key:
LPQZKKCYTLCDGQ-UHFFFAOYSA-N
SMILES:
OC(=O)C1N2C(=O)CC2S(=O)(=O)C1(C)Cn1ccnn1
Properties
Complexity:
573
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
300.053g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
300.289g/mol
Monoisotopic Mass:
300.053g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
131A^2
Undefined Atom Stereocenter Count:
3
Undefined Bond Stereocenter Count:
0
XLogP3:
-2
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