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90994-94-8 | Naphth[2,3-c]isoxazole-4,9-dione, 3,3a-dihydro-3a-methyl-, 1-oxide
CAS No: 90994-94-8 Catalog No: AG006FRR MDL No:
Product Description
Catalog Number:
AG006FRR
Chemical Name:
Naphth[2,3-c]isoxazole-4,9-dione, 3,3a-dihydro-3a-methyl-, 1-oxide
CAS Number:
90994-94-8
Molecular Formula:
C12H9NO4
Molecular Weight:
231.2042
IUPAC Name:
3a-methyl-1-oxido-3H-benzo[f][2,1]benzoxazol-1-ium-4,9-dione
InChI:
InChI=1S/C12H9NO4/c1-12-6-17-13(16)10(12)9(14)7-4-2-3-5-8(7)11(12)15/h2-5H,6H2,1H3
InChI Key:
WDVIZLPYMMCHHI-UHFFFAOYSA-N
SMILES:
[O-][N+]1=C2C(=O)c3ccccc3C(=O)C2(CO1)C
Properties
Complexity:
442
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
231.053g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
231.207g/mol
Monoisotopic Mass:
231.053g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
72.1A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
0.9
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