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856300-58-8 | 3(2H)-Benzothiazolecarboxylicacid
CAS No: 856300-58-8 Catalog No: AG004TNN MDL No:
Product Description
Catalog Number:
AG004TNN
Chemical Name:
3(2H)-Benzothiazolecarboxylicacid
CAS Number:
856300-58-8
Molecular Formula:
C8H7NO2S
Molecular Weight:
181.2117
IUPAC Name:
2H-1,3-benzothiazole-3-carboxylic acid
InChI:
InChI=1S/C8H7NO2S/c10-8(11)9-5-12-7-4-2-1-3-6(7)9/h1-4H,5H2,(H,10,11)
InChI Key:
KYUNTDRHCPSMOG-UHFFFAOYSA-N
SMILES:
OC(=O)N1CSc2c1cccc2
Properties
Complexity:
198
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
181.02g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
181.209g/mol
Monoisotopic Mass:
181.02g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
65.8A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
1.7
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