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CID 18475125

PubChem CID
18475125
Structure
CID 18475125_small.png
Molecular Formula
Status
Non-live
Molecular Weight
144.18 g/mol
Dates
  • Create:
    2007-12-04

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 18475125.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

1,1-diaminoethanol;1H-pyrazole

2.1.2 InChI

InChI=1S/C3H4N2.C2H8N2O/c1-2-4-5-3-1;1-2(3,4)5/h1-3H,(H,4,5);5H,3-4H2,1H3

2.1.3 InChIKey

PABNTZSWKZYSDA-UHFFFAOYSA-N

2.1.4 SMILES

CC(N)(N)O.C1=CNN=C1

2.2 Molecular Formula

C5H12N4O

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
144.18 g/mol
Property Name
Hydrogen Bond Donor Count
Property Value
4
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Property Name
Rotatable Bond Count
Property Value
0
Property Name
Exact Mass
Property Value
144.10111102 g/mol
Property Name
Monoisotopic Mass
Property Value
144.10111102 g/mol
Property Name
Topological Polar Surface Area
Property Value
101 A^2
Property Name
Heavy Atom Count
Property Value
10
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
62.7
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
2
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS