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CAS 179688-53-0 manufacturers and suppliers on PharmaCompass

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CAS 179688-53-0
Also known as:
Molecular Formula
C11H10N2O4
Molecular Weight
234.21  g/mol
InChI Key
SOLQIFINSOHAQD-UHFFFAOYSA-N

1 2D Structure

CAS 179688-53-0

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 Weight 234.21 g/mol
Molecular Formula C11H10N2O4
XLogP30.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Exact Mass234.06405680 g/mol
Monoisotopic Mass234.06405680 g/mol
Topological Polar Surface Area77 A^2
Heavy Atom Count17
Formal Charge0
Complexity355
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1
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