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116485-02-0 | Acetic acid, 2-[(5,7-dibromo-1H-benzimidazol-2-yl)thio]-
CAS No: 116485-02-0 Catalog No: AG000CM7 MDL No:
Product Description
Catalog Number:
AG000CM7
Chemical Name:
Acetic acid, 2-[(5,7-dibromo-1H-benzimidazol-2-yl)thio]-
CAS Number:
116485-02-0
Molecular Formula:
C9H6Br2N2O2S
Molecular Weight:
366.0291
IUPAC Name:
2-[(4,6-dibromo-1H-benzimidazol-2-yl)sulfanyl]acetic acid
InChI:
InChI=1S/C9H6Br2N2O2S/c10-4-1-5(11)8-6(2-4)12-9(13-8)16-3-7(14)15/h1-2H,3H2,(H,12,13)(H,14,15)
InChI Key:
NSTDELGOGFPHML-UHFFFAOYSA-N
SMILES:
OC(=O)CSc1nc2c([nH]1)c(Br)cc(c2)Br
Properties
Complexity:
282
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
365.85g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
366.027g/mol
Monoisotopic Mass:
363.852g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
91.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.3
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