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951894-04-5 | 5-(3-Bromo-2-thienyl)-3-methyl-5-oxovaleric acid
CAS No: 951894-04-5 Catalog No: AG01F040 MDL No:
Product Description
Catalog Number:
AG01F040
Chemical Name:
5-(3-Bromo-2-thienyl)-3-methyl-5-oxovaleric acid
CAS Number:
951894-04-5
Molecular Formula:
C10H11BrO3S
Molecular Weight:
291.1615
IUPAC Name:
5-(3-bromothiophen-2-yl)-3-methyl-5-oxopentanoic acid
InChI:
InChI=1S/C10H11BrO3S/c1-6(5-9(13)14)4-8(12)10-7(11)2-3-15-10/h2-3,6H,4-5H2,1H3,(H,13,14)
InChI Key:
VHGBIHDRHHFLMP-UHFFFAOYSA-N
SMILES:
CC(CC(=O)c1sccc1Br)CC(=O)O
Properties
Complexity:
257
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
289.961g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
291.159g/mol
Monoisotopic Mass:
289.961g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
82.6A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2.5
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