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CID 28963620

PubChem CID
28963620
Structure
CID 28963620_small.png
Molecular Formula
Status
Non-live
Molecular Weight
266.32 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 28963620.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[4-(4-ethylpiperazin-4-ium-1-yl)-3-nitrophenyl]methanol

2.1.2 InChI

InChI=1S/C13H19N3O3/c1-2-14-5-7-15(8-6-14)12-4-3-11(10-17)9-13(12)16(18)19/h3-4,9,17H,2,5-8,10H2,1H3/p+1

2.1.3 InChIKey

DRANGLBRGNQNQN-UHFFFAOYSA-O

2.1.4 SMILES

CC[NH+]1CCN(CC1)C2=C(C=C(C=C2)CO)[N+](=O)[O-]

2.2 Molecular Formula

C13H20N3O3+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
266.32 g/mol
Property Name
XLogP3-AA
Property Value
1.2
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Property Name
Rotatable Bond Count
Property Value
3
Property Name
Exact Mass
Property Value
266.15046651 g/mol
Property Name
Monoisotopic Mass
Property Value
266.15046651 g/mol
Property Name
Topological Polar Surface Area
Property Value
73.7 A^2
Property Name
Heavy Atom Count
Property Value
19
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
300
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
0
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