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5995-86-8 | 3,4,5-Trihydroxybenzoic acid hydrate
CAS No: 5995-86-8 Catalog No: AG003QQ1 MDL No:MFCD00149098
Product Description
Catalog Number:
AG003QQ1
Chemical Name:
3,4,5-Trihydroxybenzoic acid hydrate
CAS Number:
5995-86-8
Molecular Formula:
C7H8O6
Molecular Weight:
188.1348
MDL Number:
MFCD00149098
IUPAC Name:
3,4,5-trihydroxybenzoic acid;hydrate
InChI:
InChI=1S/C7H6O5.H2O/c8-4-1-3(7(11)12)2-5(9)6(4)10;/h1-2,8-10H,(H,11,12);1H2
InChI Key:
IUTKPPDDLYYMBE-UHFFFAOYSA-N
SMILES:
OC(=O)c1cc(O)c(c(c1)O)O.O
EC Number:
611-919-7
UNII:
48339473OT
Properties
Complexity:
169
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
188.032g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
5
Isotope Atom Count:
0
Molecular Weight:
188.135g/mol
Monoisotopic Mass:
188.032g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
99A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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