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2948-76-7 | 1-Benzopyrylium, 2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-, chloride (1:1)
CAS No: 2948-76-7 Catalog No: AG002YIO MDL No:
Product Description
Catalog Number:
AG002YIO
Chemical Name:
1-Benzopyrylium, 2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-, chloride (1:1)
CAS Number:
2948-76-7
Molecular Formula:
C15H11ClO5
Molecular Weight:
306.6978
IUPAC Name:
2-(3,4-dihydroxyphenyl)chromenylium-3,7-diol;chloride
InChI:
InChI=1S/C15H10O5.ClH/c16-10-3-1-8-5-13(19)15(20-14(8)7-10)9-2-4-11(17)12(18)6-9;/h1-7H,(H3-,16,17,18,19);1H
InChI Key:
GLSBVYMMIPVYDC-UHFFFAOYSA-N
SMILES:
Oc1ccc2c(c1)[o+]c(c(c2)O)c1ccc(c(c1)O)O.[Cl-]
Properties
Complexity:
336
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
306.03g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
306.698g/mol
Monoisotopic Mass:
306.03g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
81.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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