CAS 179688-53-0

1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(7-methoxy-4-oxo-1H-quinazolin-6-yl) acetate

2.1.2 InChI

InChI=1S/C11H10N2O4/c1-6(14)17-10-3-7-8(4-9(10)16-2)12-5-13-11(7)15/h3-5H,1-2H3,(H,12,13,15)

2.1.3 InChI Key

SOLQIFINSOHAQD-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(=O)OC1=C(C=C2C(=C1)C(=O)N=CN2)OC

2.1.5 Isomeric SMILES

CC(=O)OC1=C(C=C2C(=C1)C(=O)N=CN2)OC

2.2 Create Date

2007-12-05

3 Chemical and Physical Properties

Molecular Formula	C₁₁H₁₀N₂O₄
Molecular Weight	234.21 g/mol
XLogP3	0.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Exact Mass	234.06405680 g/mol
Monoisotopic Mass	234.06405680 g/mol
Topological Polar Surface Area	77 A^2
Heavy Atom Count	17
Formal Charge	0
Complexity	355
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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