An official website of the United States government

CID 42579725

PubChem CID
42579725
Structure
CID 42579725_small.png
Molecular Formula
Status
Non-live
Molecular Weight
188.25 g/mol
Dates
  • Create:
    2009-05-30

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 42579725.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(1S)-2-hydroxy-1-naphthalen-1-ylethyl]azanium

2.1.2 InChI

InChI=1S/C12H13NO/c13-12(8-14)11-7-3-5-9-4-1-2-6-10(9)11/h1-7,12,14H,8,13H2/p+1/t12-/m1/s1

2.1.3 InChIKey

GIJHQOMBLOZMEG-GFCCVEGCSA-O

2.1.4 SMILES

C1=CC=C2C(=C1)C=CC=C2[C@@H](CO)[NH3+]

2.2 Molecular Formula

C12H14NO+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
188.25 g/mol
Property Name
XLogP3-AA
Property Value
1.4
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
1
Property Name
Rotatable Bond Count
Property Value
2
Property Name
Exact Mass
Property Value
188.107539070 g/mol
Property Name
Monoisotopic Mass
Property Value
188.107539070 g/mol
Property Name
Topological Polar Surface Area
Property Value
47.9 A^2
Property Name
Heavy Atom Count
Property Value
14
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
183
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