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113659-63-5 | 3H-Xanthen-3-one, 4,5-dibromo-2,6,7-trihydroxy-9-(2-nitrophenyl)-
CAS No: 113659-63-5 Catalog No: AG000995 MDL No:
Product Description
Catalog Number:
AG000995
Chemical Name:
3H-Xanthen-3-one, 4,5-dibromo-2,6,7-trihydroxy-9-(2-nitrophenyl)-
CAS Number:
113659-63-5
Molecular Formula:
C19H9Br2NO7
Molecular Weight:
523.0853
IUPAC Name:
4,5-dibromo-2,6,7-trihydroxy-9-(2-nitrophenyl)xanthen-3-one
InChI:
InChI=1S/C19H9Br2NO7/c20-14-16(25)11(23)5-8-13(7-3-1-2-4-10(7)22(27)28)9-6-12(24)17(26)15(21)19(9)29-18(8)14/h1-6,23-25H
InChI Key:
NVJMWVASABWXSF-UHFFFAOYSA-N
SMILES:
Oc1cc2c(c(c1O)Br)oc1c(c2c2ccccc2[N+](=O)[O-])cc(c(=O)c1Br)O
Properties
Complexity:
846
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
522.873g/mol
Formal Charge:
0
Heavy Atom Count:
29
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
523.089g/mol
Monoisotopic Mass:
520.875g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
133A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.8
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