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89481-88-9 | Benzoic acid, 4-(acetylamino)-5-bromo-2-(2-propynyloxy)-, methyl ester
CAS No: 89481-88-9 Catalog No: AG0042E2 MDL No:
Product Description
Catalog Number:
AG0042E2
Chemical Name:
Benzoic acid, 4-(acetylamino)-5-bromo-2-(2-propynyloxy)-, methyl ester
CAS Number:
89481-88-9
Molecular Formula:
C13H12BrNO4
Molecular Weight:
326.1427
IUPAC Name:
methyl 4-acetamido-5-bromo-2-prop-2-ynoxybenzoate
InChI:
InChI=1S/C13H12BrNO4/c1-4-5-19-12-7-11(15-8(2)16)10(14)6-9(12)13(17)18-3/h1,6-7H,5H2,2-3H3,(H,15,16)
InChI Key:
MROXSOWZCHAJAK-UHFFFAOYSA-N
SMILES:
C#CCOc1cc(NC(=O)C)c(cc1C(=O)OC)Br
Properties
Complexity:
389
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
324.995g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
326.146g/mol
Monoisotopic Mass:
324.995g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
64.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.7
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