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CID 32753601

PubChem CID
32753601
Structure
CID 32753601_small.png
Molecular Formula
Status
Non-live
Molecular Weight
366.4 g/mol
Dates
  • Create:
    2009-05-29

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 32753601.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-[3-[methyl(2-phenoxyethyl)amino]-3-oxopropyl]-4-oxophthalazin-1-olate

2.1.2 InChI

InChI=1S/C20H21N3O4/c1-22(13-14-27-15-7-3-2-4-8-15)18(24)11-12-23-20(26)17-10-6-5-9-16(17)19(25)21-23/h2-10H,11-14H2,1H3,(H,21,25)/p-1

2.1.3 InChIKey

DMCARYKQFWGREG-UHFFFAOYSA-M

2.1.4 SMILES

CN(CCOC1=CC=CC=C1)C(=O)CCN2C(=O)C3=CC=CC=C3C(=N2)[O-]

2.2 Molecular Formula

C20H20N3O4-

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
366.4 g/mol
Property Name
XLogP3-AA
Property Value
2.7
Property Name
Hydrogen Bond Donor Count
Property Value
0
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Property Name
Rotatable Bond Count
Property Value
7
Property Name
Exact Mass
Property Value
366.14538113 g/mol
Property Name
Monoisotopic Mass
Property Value
366.14538113 g/mol
Property Name
Topological Polar Surface Area
Property Value
85.3 A^2
Property Name
Heavy Atom Count
Property Value
27
Property Name
Formal Charge
Property Value
-1
Property Name
Complexity
Property Value
559
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
0
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Property Name
Defined Bond Stereocenter Count
Property Value
0
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Property Name
Covalently-Bonded Unit Count
Property Value
1
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS