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89236-82-8 | 9H-Xanthen-9-one, 2-(2-hydroxypropoxy)-6-(1H-tetrazol-5-yl)-
CAS No: 89236-82-8 Catalog No: AG0042TN MDL No:
Product Description
Catalog Number:
AG0042TN
Chemical Name:
9H-Xanthen-9-one, 2-(2-hydroxypropoxy)-6-(1H-tetrazol-5-yl)-
CAS Number:
89236-82-8
Molecular Formula:
C17H14N4O4
Molecular Weight:
338.3175
IUPAC Name:
2-(2-hydroxypropoxy)-6-(2H-tetrazol-5-yl)xanthen-9-one
InChI:
InChI=1S/C17H14N4O4/c1-9(22)8-24-11-3-5-14-13(7-11)16(23)12-4-2-10(6-15(12)25-14)17-18-20-21-19-17/h2-7,9,22H,8H2,1H3,(H,18,19,20,21)
InChI Key:
WBMYCQLXKJBBOG-UHFFFAOYSA-N
SMILES:
CC(COc1ccc2c(c1)c(=O)c1c(o2)cc(cc1)c1nnn[nH]1)O
Properties
Complexity:
493
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
338.102g/mol
Formal Charge:
0
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
338.323g/mol
Monoisotopic Mass:
338.102g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
110A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
1.9
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