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CID 22556997

PubChem CID
22556997
Structure
CID 22556997_small.png
Preferred Compound
Molecular Formula
Status
Non-live
Molecular Weight
362.8 g/mol
Dates
  • Create:
    2007-12-05

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 22556997.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2E)-2-(3-chloro-6-oxo-5-phenylcyclohexa-2,4-dien-1-ylidene)-1,3-dihydrobenzimidazole-5-carboximidamide

2.1.2 InChI

InChI=1S/C20H15ClN4O/c21-13-9-14(11-4-2-1-3-5-11)18(26)15(10-13)20-24-16-7-6-12(19(22)23)8-17(16)25-20/h1-10,24-25H,(H3,22,23)/b20-15+

2.1.3 InChIKey

PXVIVVOFIWAXCY-HMMYKYKNSA-N

2.1.4 SMILES

C1=CC=C(C=C1)C2=CC(=C/C(=C\3/NC4=C(N3)C=C(C=C4)C(=N)N)/C2=O)Cl

2.2 Molecular Formula

C20H15ClN4O

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
362.8 g/mol
Property Name
XLogP3-AA
Property Value
3.6
Property Name
Hydrogen Bond Donor Count
Property Value
4
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Property Name
Rotatable Bond Count
Property Value
2
Property Name
Exact Mass
Property Value
362.0934388 g/mol
Property Name
Monoisotopic Mass
Property Value
362.0934388 g/mol
Property Name
Topological Polar Surface Area
Property Value
91 A^2
Property Name
Heavy Atom Count
Property Value
26
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
717
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
1
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