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CID 5717066

PubChem CID
5717066
Structure
CID 5717066_small.png
Preferred Compound
Molecular Formula
Status
Non-live
Molecular Weight
322.3 g/mol
Dates
  • Create:
    2005-07-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 5717066.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-hydroxy-N'-[(E)-(3-hydroxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]naphthalene-2-carbohydrazide

2.1.2 InChI

InChI=1S/C18H14N2O4/c21-15-6-5-11(7-17(15)23)10-19-20-18(24)14-8-12-3-1-2-4-13(12)9-16(14)22/h1-10,19,22-23H,(H,20,24)/b11-10+

2.1.3 InChIKey

NRQJUIHYFNUXFT-ZHACJKMWSA-N

2.1.4 SMILES

C1=CC=C2C=C(C(=CC2=C1)C(=O)NN/C=C/3\C=CC(=O)C(=C3)O)O

2.2 Molecular Formula

C18H14N2O4

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
322.3 g/mol
Property Name
XLogP3-AA
Property Value
3.3
Property Name
Hydrogen Bond Donor Count
Property Value
4
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Property Name
Rotatable Bond Count
Property Value
3
Property Name
Exact Mass
Property Value
322.09535693 g/mol
Property Name
Monoisotopic Mass
Property Value
322.09535693 g/mol
Property Name
Topological Polar Surface Area
Property Value
98.7 A^2
Property Name
Heavy Atom Count
Property Value
24
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
608
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