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17790-94-2 | 1,4-Naphthalenedione, 5,8-dihydroxy-2-methoxy-7-(2-oxopropyl)-
CAS No: 17790-94-2 Catalog No: AG0025LK MDL No:
Product Description
Catalog Number:
AG0025LK
Chemical Name:
1,4-Naphthalenedione, 5,8-dihydroxy-2-methoxy-7-(2-oxopropyl)-
CAS Number:
17790-94-2
Molecular Formula:
C14H12O6
Molecular Weight:
276.2415
IUPAC Name:
5,8-dihydroxy-2-methoxy-7-(2-oxopropyl)naphthalene-1,4-dione
InChI:
InChI=1S/C14H12O6/c1-6(15)3-7-4-8(16)11-9(17)5-10(20-2)14(19)12(11)13(7)18/h4-5,16,18H,3H2,1-2H3
InChI Key:
KXRBPFZEZQNRLI-UHFFFAOYSA-N
SMILES:
COC1=CC(=O)c2c(C1=O)c(O)c(cc2O)CC(=O)C
Properties
Complexity:
480
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
276.063g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
276.244g/mol
Monoisotopic Mass:
276.063g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
101A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.6
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