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CID 57426593

PubChem CID
57426593
Structure
CID 57426593_small.png
Molecular Formula
Status
Non-live
Molecular Weight
190.26 g/mol
Dates
  • Create:
    2012-08-08

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 57426593.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 InChI

InChI=1S/C11H16N3/c12-11-4-2-1-3-10(11)9-14-7-5-13-6-8-14/h1-4H,5-9,12H2

2.1.2 InChIKey

ZGVKVMCWNKAKNW-UHFFFAOYSA-N

2.1.3 SMILES

C1CN(CC[N]1)CC2=CC=CC=C2N

2.2 Molecular Formula

C11H16N3

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
190.26 g/mol
Property Name
XLogP3-AA
Property Value
0.4
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
2
Property Name
Rotatable Bond Count
Property Value
2
Property Name
Exact Mass
Property Value
190.134422523 g/mol
Property Name
Monoisotopic Mass
Property Value
190.134422523 g/mol
Property Name
Topological Polar Surface Area
Property Value
30.3 A^2
Property Name
Heavy Atom Count
Property Value
14
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
166
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