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1215585-30-0 | 3-(4-Bromobenzyl)-1,2,4-oxadiazole-5-carboxylic acid
CAS No: 1215585-30-0 Catalog No: AG01F8F4 MDL No:
Product Description
Catalog Number:
AG01F8F4
Chemical Name:
3-(4-Bromobenzyl)-1,2,4-oxadiazole-5-carboxylic acid
CAS Number:
1215585-30-0
Molecular Formula:
C10H7BrN2O3
Molecular Weight:
283.0782
IUPAC Name:
3-[(4-bromophenyl)methyl]-1,2,4-oxadiazole-5-carboxylic acid
InChI:
InChI=1S/C10H7BrN2O3/c11-7-3-1-6(2-4-7)5-8-12-9(10(14)15)16-13-8/h1-4H,5H2,(H,14,15)
InChI Key:
DQCYVEGDXFEMLT-UHFFFAOYSA-N
SMILES:
Brc1ccc(cc1)Cc1noc(n1)C(=O)O
Properties
Complexity:
256
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
281.964g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
283.081g/mol
Monoisotopic Mass:
281.964g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
76.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.6
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