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CID 40761814

PubChem CID
40761814
Structure
CID 40761814_small.png
Molecular Formula
Status
Non-live
Molecular Weight
351.3 g/mol
Dates
  • Create:
    2009-05-30

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 40761814.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(2S)-3-(2-bromophenoxy)-2-hydroxypropyl]-[(1R)-1-phenylethyl]azanium

2.1.2 InChI

InChI=1S/C17H20BrNO2/c1-13(14-7-3-2-4-8-14)19-11-15(20)12-21-17-10-6-5-9-16(17)18/h2-10,13,15,19-20H,11-12H2,1H3/p+1/t13-,15+/m1/s1

2.1.3 InChIKey

ZVAWWVWNRNIYNK-HIFRSBDPSA-O

2.1.4 SMILES

C[C@H](C1=CC=CC=C1)[NH2+]C[C@@H](COC2=CC=CC=C2Br)O

2.2 Molecular Formula

C17H21BrNO2+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
351.3 g/mol
Property Name
XLogP3-AA
Property Value
3.4
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
350.07557 g/mol
Property Name
Monoisotopic Mass
Property Value
350.07557 g/mol
Property Name
Topological Polar Surface Area
Property Value
46.1 A^2
Property Name
Heavy Atom Count
Property Value
21
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
284
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
2
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