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161099-33-8 | Benzoxazolium, 3-(2-carboxyethyl)-2-methyl-, iodide (1:1)
CAS No: 161099-33-8 Catalog No: AG001S5B MDL No:
Product Description
Catalog Number:
AG001S5B
Chemical Name:
Benzoxazolium, 3-(2-carboxyethyl)-2-methyl-, iodide (1:1)
CAS Number:
161099-33-8
Molecular Formula:
C11H12INO3
Molecular Weight:
333.1224
IUPAC Name:
3-(2-methyl-1,3-benzoxazol-3-ium-3-yl)propanoic acid;iodide
InChI:
InChI=1S/C11H11NO3.HI/c1-8-12(7-6-11(13)14)9-4-2-3-5-10(9)15-8;/h2-5H,6-7H2,1H3;1H
InChI Key:
RFCCXTPAAOUXBH-UHFFFAOYSA-N
SMILES:
OC(=O)CC[n+]1c(C)oc2c1cccc2.[I-]
Properties
Complexity:
244
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
332.986g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
333.125g/mol
Monoisotopic Mass:
332.986g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
54.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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