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 Formula	C₁₄H₁₃NO₆
Molecular Weight	291.26 g/mol
XLogP3	1.4
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	4
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	106
Heavy Atom Count	21
Formal Charge	0
Complexity	522
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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