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138087-28-2 | Benzoxazolium, 3-ethyl-6,7-dihydroxy-2-methyl-, iodide (1:1)
CAS No: 138087-28-2 Catalog No: AG0017ZF MDL No:
Product Description
Catalog Number:
AG0017ZF
Chemical Name:
Benzoxazolium, 3-ethyl-6,7-dihydroxy-2-methyl-, iodide (1:1)
CAS Number:
138087-28-2
Molecular Formula:
C10H12INO3
Molecular Weight:
321.1116
IUPAC Name:
3-ethyl-2-methyl-1,3-benzoxazol-3-ium-6,7-diol;iodide
InChI:
InChI=1S/C10H11NO3.HI/c1-3-11-6(2)14-10-7(11)4-5-8(12)9(10)13;/h4-5H,3H2,1-2H3,(H-,12,13);1H
InChI Key:
CDDWLUASCJWPFO-UHFFFAOYSA-N
SMILES:
CC[n+]1c(C)oc2c1ccc(c2O)O.[I-]
Properties
Complexity:
212
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
320.986g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
321.114g/mol
Monoisotopic Mass:
320.986g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
57.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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