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123334-16-7 | 2,5-Cyclohexadiene-1,4-dione, 2,3,5,6-tetrahydroxy-, hydrate (1:?)
CAS No: 123334-16-7 Catalog No: AG000KEH MDL No:MFCD00001597
Product Description
Catalog Number:
AG000KEH
Chemical Name:
2,5-Cyclohexadiene-1,4-dione, 2,3,5,6-tetrahydroxy-, hydrate (1:?)
CAS Number:
123334-16-7
Molecular Formula:
C6H6O7
Molecular Weight:
190.1076
MDL Number:
MFCD00001597
IUPAC Name:
2,3,5,6-tetrahydroxycyclohexa-2,5-diene-1,4-dione;hydrate
InChI:
InChI=1S/C6H4O6.H2O/c7-1-2(8)4(10)6(12)5(11)3(1)9;/h7-8,11-12H;1H2
InChI Key:
CJFTUKFVMMYYHH-UHFFFAOYSA-N
SMILES:
OC1=C(O)C(=O)C(=C(C1=O)O)O.O
Properties
Complexity:
272
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
190.011g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
5
Isotope Atom Count:
0
Molecular Weight:
190.107g/mol
Monoisotopic Mass:
190.011g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
116A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
Literature
| Title | Journal |
|---|---|
| Synthesis and SAR studies of 1,4-benzoxazine MenB inhibitors: novel antibacterial agents against Mycobacterium tuberculosis. | Bioorganic & medicinal chemistry letters 20101101 |
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