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208117-17-3 | 4-Benzothiazoleaceticacid(9CI)
CAS No: 208117-17-3 Catalog No: AG002JI9 MDL No:
Product Description
Catalog Number:
AG002JI9
Chemical Name:
4-Benzothiazoleaceticacid(9CI)
CAS Number:
208117-17-3
Molecular Formula:
C9H7NO2S
Molecular Weight:
193.2224
IUPAC Name:
2-(1,3-benzothiazol-4-yl)acetic acid
InChI:
InChI=1S/C9H7NO2S/c11-8(12)4-6-2-1-3-7-9(6)10-5-13-7/h1-3,5H,4H2,(H,11,12)
InChI Key:
YAQGYEOIXUKLKH-UHFFFAOYSA-N
SMILES:
OC(=O)Cc1cccc2c1ncs2
Properties
Complexity:
210
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
193.02g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
193.22g/mol
Monoisotopic Mass:
193.02g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
78.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.8
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