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CID 46936795

PubChem CID
46936795
Structure
CID 46936795_small.png
Molecular Formula
Status
Non-live
Molecular Weight
140.16 g/mol
Dates
  • Create:
    2010-11-09

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 46936795.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2R)-2-amino-3-(1H-imidazol-3-ium-5-yl)propanal

2.1.2 InChI

InChI=1S/C6H9N3O/c7-5(3-10)1-6-2-8-4-9-6/h2-5H,1,7H2,(H,8,9)/p+1/t5-/m1/s1

2.1.3 InChIKey

VYOIELONWKIZJS-RXMQYKEDSA-O

2.1.4 SMILES

C1=C(NC=[NH+]1)C[C@H](C=O)N

2.2 Molecular Formula

C6H10N3O+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
140.16 g/mol
Property Name
XLogP3-AA
Property Value
-0.8
Property Name
Hydrogen Bond Donor Count
Property Value
3
Property Name
Hydrogen Bond Acceptor Count
Property Value
2
Property Name
Rotatable Bond Count
Property Value
3
Property Name
Exact Mass
Property Value
140.082386951 g/mol
Property Name
Monoisotopic Mass
Property Value
140.082386951 g/mol
Property Name
Topological Polar Surface Area
Property Value
73A^2
Property Name
Heavy Atom Count
Property Value
10
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
118
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
1
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