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Also known as:
Molecular Formula
C14H13NO6
Molecular Weight
291.26  g/mol
InChI Key
WZXKBBAYSCZGDE-UHFFFAOYSA-N

CAS 39713-36-5
1 2D Structure

CAS 39713-36-5

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
dimethyl 5,9-dihydroxy-7H-cyclohepta[b]pyridine-6,8-dicarboxylate
2.1.2 InChI
InChI=1S/C14H13NO6/c1-20-13(18)8-6-9(14(19)21-2)12(17)10-7(11(8)16)4-3-5-15-10/h3-5,16-17H,6H2,1-2H3
2.1.3 InChI Key
WZXKBBAYSCZGDE-UHFFFAOYSA-N
2.1.4 Canonical SMILES
COC(=O)C1=C(C2=C(C(=C(C1)C(=O)OC)O)N=CC=C2)O
2.2 Create Date
2019-10-30
3 Chemical and Physical Properties
Molecular Weight 291.26 g/mol
Molecular Formula C14H13NO6
XLogP31.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count4
Exact Mass g/mol
Monoisotopic Mass g/mol
Topological Polar Surface Area106
Heavy Atom Count21
Formal Charge0
Complexity522
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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