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21139-79-7 | Tetrazolo[1,5-a]pyrimidine-5-carboxylic acid, 1,7-dihydro-7-oxo-
CAS No: 21139-79-7 Catalog No: AG002LBO MDL No:
Product Description
Catalog Number:
AG002LBO
Chemical Name:
Tetrazolo[1,5-a]pyrimidine-5-carboxylic acid, 1,7-dihydro-7-oxo-
CAS Number:
21139-79-7
Molecular Formula:
C5H3N5O3
Molecular Weight:
181.1090
IUPAC Name:
methyl 7-oxo-1H-tetrazolo[1,5-a]pyrimidine-5-carboxylate
InChI:
InChI=1S/C6H5N5O3/c1-14-5(13)3-2-4(12)11-6(7-3)8-9-10-11/h2H,1H3,(H,7,8,10)
InChI Key:
XIZWWDVORZGSKV-UHFFFAOYSA-N
SMILES:
OC(=O)c1cc(=O)n2c(n1)nn[nH]2
Properties
Complexity:
396
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
195.039g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
195.138g/mol
Monoisotopic Mass:
195.039g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
95.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.5
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