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CID 5512031

PubChem CID
5512031
Structure
CID 5512031_small.png
Preferred Compound
Molecular Formula
Status
Non-live
Molecular Weight
353.4 g/mol
Dates
  • Create:
    2005-07-11

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 5512031.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N'-[(1E)-1-(2-hydroxy-4-oxocyclohexa-2,5-dien-1-ylidene)ethyl]-4-(2-oxopyrrolidin-1-yl)benzohydrazide

2.1.2 InChI

InChI=1S/C19H19N3O4/c1-12(16-9-8-15(23)11-17(16)24)20-21-19(26)13-4-6-14(7-5-13)22-10-2-3-18(22)25/h4-9,11,20,24H,2-3,10H2,1H3,(H,21,26)/b16-12+

2.1.3 InChIKey

UEZYNCVKAMKYRJ-FOWTUZBSSA-N

2.1.4 SMILES

C/C(=C\1/C=CC(=O)C=C1O)/NNC(=O)C2=CC=C(C=C2)N3CCCC3=O

2.2 Molecular Formula

C19H19N3O4

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
353.4 g/mol
Property Name
XLogP3-AA
Property Value
1.7
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
353.13755610 g/mol
Property Name
Monoisotopic Mass
Property Value
353.13755610 g/mol
Property Name
Topological Polar Surface Area
Property Value
98.7 A^2
Property Name
Heavy Atom Count
Property Value
26
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
700
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