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CID 25791366

PubChem CID
25791366
Structure
CID 25791366_small.png
Molecular Formula
Status
Non-live
Molecular Weight
215.27 g/mol
Dates
  • Create:
    2009-05-27

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 25791366.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(R)-(2-methoxyphenyl)-pyridin-4-ylmethyl]azanium

2.1.2 InChI

InChI=1S/C13H14N2O/c1-16-12-5-3-2-4-11(12)13(14)10-6-8-15-9-7-10/h2-9,13H,14H2,1H3/p+1/t13-/m1/s1

2.1.3 InChIKey

XIAWDYMLNMMWCK-CYBMUJFWSA-O

2.1.4 SMILES

COC1=CC=CC=C1[C@@H](C2=CC=NC=C2)[NH3+]

2.2 Molecular Formula

C13H15N2O+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
215.27 g/mol
Property Name
XLogP3-AA
Property Value
1.4
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
3
Property Name
Exact Mass
Property Value
215.118438106 g/mol
Property Name
Monoisotopic Mass
Property Value
215.118438106 g/mol
Property Name
Topological Polar Surface Area
Property Value
49.8 A^2
Property Name
Heavy Atom Count
Property Value
16
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
204
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