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144456-29-1 | Benzoic acid, 4-(1,2-benzisothiazol-3-yl)-
CAS No: 144456-29-1 Catalog No: AG001JKC MDL No:
Product Description
Catalog Number:
AG001JKC
Chemical Name:
Benzoic acid, 4-(1,2-benzisothiazol-3-yl)-
CAS Number:
144456-29-1
Molecular Formula:
C14H9NO2S
Molecular Weight:
255.2918
IUPAC Name:
4-(1,2-benzothiazol-3-yl)benzoic acid
InChI:
InChI=1S/C14H9NO2S/c16-14(17)10-7-5-9(6-8-10)13-11-3-1-2-4-12(11)18-15-13/h1-8H,(H,16,17)
InChI Key:
JOKNKVQABKRVMQ-UHFFFAOYSA-N
SMILES:
OC(=O)c1ccc(cc1)c1nsc2c1cccc2
Properties
Complexity:
315
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
255.035g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
255.291g/mol
Monoisotopic Mass:
255.035g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
78.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.5
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