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115524-22-6 | 1,3-Cyclohexadiene-1-carboxylic acid, 4-bromo-5,6-dihydroxy-, (5R,6R)-
CAS No: 115524-22-6 Catalog No: AG000G3Q MDL No:
Product Description
Catalog Number:
AG000G3Q
Chemical Name:
1,3-Cyclohexadiene-1-carboxylic acid, 4-bromo-5,6-dihydroxy-, (5R,6R)-
CAS Number:
115524-22-6
Molecular Formula:
C7H7BrO4
Molecular Weight:
235.0321
IUPAC Name:
(5R,6R)-4-bromo-5,6-dihydroxycyclohexa-1,3-diene-1-carboxylic acid
InChI:
InChI=1S/C7H7BrO4/c8-4-2-1-3(7(11)12)5(9)6(4)10/h1-2,5-6,9-10H,(H,11,12)/t5-,6+/m1/s1
InChI Key:
SVPDQYJPNWAGFC-RITPCOANSA-N
SMILES:
BrC1=CC=C([C@H]([C@H]1O)O)C(=O)O
Properties
Complexity:
269
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
233.953g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
235.033g/mol
Monoisotopic Mass:
233.953g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
77.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.2
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