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CID 4546993

PubChem CID
4546993
Structure
CID 4546993_small.png
Preferred Compound
Molecular Formula
Status
Non-live
Molecular Weight
117.11 g/mol
Dates
  • Create:
    2005-09-15

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 4546993.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[[amino(azaniumyl)methylidene]amino]acetate

2.1.2 InChI

InChI=1S/C3H7N3O2/c4-3(5)6-1-2(7)8/h1H2,(H,7,8)(H4,4,5,6)

2.1.3 InChIKey

BPMFZUMJYQTVII-UHFFFAOYSA-N

2.1.4 SMILES

C(C(=O)[O-])N=C([NH3+])N

2.2 Molecular Formula

C3H7N3O2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
117.11 g/mol
Property Name
XLogP3-AA
Property Value
-0.9
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Property Name
Rotatable Bond Count
Property Value
1
Property Name
Exact Mass
Property Value
117.053826475 g/mol
Property Name
Monoisotopic Mass
Property Value
117.053826475 g/mol
Property Name
Topological Polar Surface Area
Property Value
106 A^2
Property Name
Heavy Atom Count
Property Value
8
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
114
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