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CID 5438298

PubChem CID
5438298
Structure
CID 5438298_small.png
Preferred Compound
Molecular Formula
Status
Non-live
Molecular Weight
386.4 g/mol
Dates
  • Create:
    2005-07-10

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 5438298.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-methoxy-5-[[4-(4-oxocyclohexa-2,5-dien-1-ylidene)-3H-phthalazin-1-yl]amino]benzamide

2.1.2 InChI

InChI=1S/C22H18N4O3/c1-29-19-11-8-14(12-18(19)21(23)28)24-22-17-5-3-2-4-16(17)20(25-26-22)13-6-9-15(27)10-7-13/h2-12,25H,1H3,(H2,23,28)(H,24,26)

2.1.3 InChIKey

LRYZOKBAFSYMKN-UHFFFAOYSA-N

2.1.4 SMILES

COC1=C(C=C(C=C1)NC2=NNC(=C3C=CC(=O)C=C3)C4=CC=CC=C42)C(=O)N

2.2 Molecular Formula

C22H18N4O3

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
386.4 g/mol
Property Name
XLogP3-AA
Property Value
2.2
Property Name
Hydrogen Bond Donor Count
Property Value
3
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Property Name
Rotatable Bond Count
Property Value
4
Property Name
Exact Mass
Property Value
386.13789045 g/mol
Property Name
Monoisotopic Mass
Property Value
386.13789045 g/mol
Property Name
Topological Polar Surface Area
Property Value
106 A^2
Property Name
Heavy Atom Count
Property Value
29
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
780
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