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CID 6539061

PubChem CID
6539061
Structure
CID 6539061_small.png
Preferred Compound
Molecular Formula
Status
Non-live
Molecular Weight
434.5 g/mol
Dates
  • Create:
    2006-05-10

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 6539061.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-[2-[(4E)-2-oxo-4-[2-(4-oxocyclohexa-2,5-dien-1-ylidene)ethylidene]-1H-indol-3-yl]hydrazinyl]benzenesulfonamide

2.1.2 InChI

InChI=1S/C22H18N4O4S/c23-31(29,30)18-12-8-16(9-13-18)25-26-21-20-15(2-1-3-19(20)24-22(21)28)7-4-14-5-10-17(27)11-6-14/h1-13,25-26H,(H,24,28)(H2,23,29,30)/b15-7+

2.1.3 InChIKey

UNCSBRDEOXSMDI-VIZOYTHASA-N

2.1.4 SMILES

C1=C/C(=C\C=C2C=CC(=O)C=C2)/C3=C(C(=O)NC3=C1)NNC4=CC=C(C=C4)S(=O)(=O)N

2.2 Molecular Formula

C22H18N4O4S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
434.5 g/mol
Property Name
XLogP3-AA
Property Value
1.9
Property Name
Hydrogen Bond Donor Count
Property Value
4
Property Name
Hydrogen Bond Acceptor Count
Property Value
7
Property Name
Rotatable Bond Count
Property Value
5
Property Name
Exact Mass
Property Value
434.10487624 g/mol
Property Name
Monoisotopic Mass
Property Value
434.10487624 g/mol
Property Name
Topological Polar Surface Area
Property Value
139 A^2
Property Name
Heavy Atom Count
Property Value
31
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
1100
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