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25108-21-8 | Benzoic acid, 2-(2-benzothiazolylmethyl)-
CAS No: 25108-21-8 Catalog No: AG002QI3 MDL No:MFCD07343840
Product Description
Catalog Number:
AG002QI3
Chemical Name:
Benzoic acid, 2-(2-benzothiazolylmethyl)-
CAS Number:
25108-21-8
Molecular Formula:
C15H11NO2S
Molecular Weight:
269.3183
MDL Number:
MFCD07343840
IUPAC Name:
2-(1,3-benzothiazol-2-ylmethyl)benzoic acid
InChI:
InChI=1S/C15H11NO2S/c17-15(18)11-6-2-1-5-10(11)9-14-16-12-7-3-4-8-13(12)19-14/h1-8H,9H2,(H,17,18)
InChI Key:
GUGMOJJRLDQPQR-UHFFFAOYSA-N
SMILES:
OC(=O)c1ccccc1Cc1nc2c(s1)cccc2
Properties
Complexity:
336
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
269.051g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
269.318g/mol
Monoisotopic Mass:
269.051g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
78.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.9
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