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CID 40650441

PubChem CID
40650441
Structure
CID 40650441_small.png
Molecular Formula
Status
Non-live
Molecular Weight
303.21 g/mol
Dates
  • Create:
    2009-05-30

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 40650441.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(2S)-3-(2-bromophenoxy)-2-hydroxypropyl]-(2-methylpropyl)azanium

2.1.2 InChI

InChI=1S/C13H20BrNO2/c1-10(2)7-15-8-11(16)9-17-13-6-4-3-5-12(13)14/h3-6,10-11,15-16H,7-9H2,1-2H3/p+1/t11-/m0/s1

2.1.3 InChIKey

MHLWLDGPXLHXED-NSHDSACASA-O

2.1.4 SMILES

CC(C)C[NH2+]C[C@@H](COC1=CC=CC=C1Br)O

2.2 Molecular Formula

C13H21BrNO2+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
303.21 g/mol
Property Name
XLogP3-AA
Property Value
2.9
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
2
Property Name
Rotatable Bond Count
Property Value
7
Property Name
Exact Mass
Property Value
302.07557 g/mol
Property Name
Monoisotopic Mass
Property Value
302.07557 g/mol
Property Name
Topological Polar Surface Area
Property Value
46.1 A^2
Property Name
Heavy Atom Count
Property Value
17
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
202
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