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CID 5373147

PubChem CID
5373147
Structure
CID 5373147_small.png
Preferred Compound
Molecular Formula
Status
Non-live
Molecular Weight
257.28 g/mol
Dates
  • Create:
    2005-03-27

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 5373147.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(4E)-2-hydroxy-4-[[2-(4-hydroxyphenyl)ethylamino]methylidene]cyclohexa-2,5-dien-1-one

2.1.2 InChI

InChI=1S/C15H15NO3/c17-13-4-1-11(2-5-13)7-8-16-10-12-3-6-14(18)15(19)9-12/h1-6,9-10,16-17,19H,7-8H2/b12-10+

2.1.3 InChIKey

NAFBNXVNLBKTJS-ZRDIBKRKSA-N

2.1.4 SMILES

C1=CC(=CC=C1CCN/C=C/2\C=CC(=O)C(=C2)O)O

2.2 Molecular Formula

C15H15NO3

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
257.28 g/mol
Property Name
XLogP3-AA
Property Value
2.3
Property Name
Hydrogen Bond Donor Count
Property Value
3
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Property Name
Rotatable Bond Count
Property Value
4
Property Name
Exact Mass
Property Value
257.10519334 g/mol
Property Name
Monoisotopic Mass
Property Value
257.10519334 g/mol
Property Name
Topological Polar Surface Area
Property Value
69.6 A^2
Property Name
Heavy Atom Count
Property Value
19
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
415
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