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1367972-24-4 | Isothiazolo[4,3-d]pyrimidine-3-carboxylic acid
CAS No: 1367972-24-4 Catalog No: AG00360I MDL No:
Product Description
Catalog Number:
AG00360I
Chemical Name:
Isothiazolo[4,3-d]pyrimidine-3-carboxylic acid
CAS Number:
1367972-24-4
Molecular Formula:
C6H3N3O2S
Molecular Weight:
181.1719
IUPAC Name:
[1,2]thiazolo[4,3-d]pyrimidine-3-carboxylic acid
InChI:
InChI=1S/C6H3N3O2S/c10-6(11)5-4-3(9-12-5)1-7-2-8-4/h1-2H,(H,10,11)
InChI Key:
GYLLYTIAYZDAHN-UHFFFAOYSA-N
SMILES:
OC(=O)c1snc2c1ncnc2
Properties
Complexity:
201
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
180.995g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
181.169g/mol
Monoisotopic Mass:
180.995g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
104A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.6
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