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870637-60-8 | 9H-Xanthen-9-one, 3,4-dihydroxy-, trihydrate
CAS No: 870637-60-8 Catalog No: AG004JDI MDL No:
Product Description
Catalog Number:
AG004JDI
Chemical Name:
9H-Xanthen-9-one, 3,4-dihydroxy-, trihydrate
CAS Number:
870637-60-8
Molecular Formula:
C13H14O7
Molecular Weight:
282.2461
IUPAC Name:
3,4-dihydroxyxanthen-9-one;trihydrate
InChI:
InChI=1S/C13H8O4.3H2O/c14-9-6-5-8-11(15)7-3-1-2-4-10(7)17-13(8)12(9)16;;;/h1-6,14,16H;3*1H2
InChI Key:
PARPSISDOKVJGX-UHFFFAOYSA-N
SMILES:
Oc1c(O)ccc2c1oc1ccccc1c2=O.O.O.O
Properties
Complexity:
317
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
4
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
282.074g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
5
Isotope Atom Count:
0
Molecular Weight:
282.248g/mol
Monoisotopic Mass:
282.074g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
69.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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