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161728-63-8 | 1(2H)-Pyridinepropanoic acid, 4,5,6-trihydroxy-2-methyl-
CAS No: 161728-63-8 Catalog No: AG001VUN MDL No:
Product Description
Catalog Number:
AG001VUN
Chemical Name:
1(2H)-Pyridinepropanoic acid, 4,5,6-trihydroxy-2-methyl-
CAS Number:
161728-63-8
Molecular Formula:
C9H13NO5
Molecular Weight:
215.2032
IUPAC Name:
3-(4,5,6-trihydroxy-2-methyl-2H-pyridin-1-yl)propanoic acid
InChI:
InChI=1S/C9H13NO5/c1-5-4-6(11)8(14)9(15)10(5)3-2-7(12)13/h4-5,11,14-15H,2-3H2,1H3,(H,12,13)
InChI Key:
WKSHGVSDFXZKJJ-UHFFFAOYSA-N
SMILES:
OC(=O)CCN1C(C)C=C(C(=C1O)O)O
Properties
Complexity:
333
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
215.079g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
215.205g/mol
Monoisotopic Mass:
215.079g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
101A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.2
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