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CID 30104807

PubChem CID
30104807
Structure
CID 30104807_small.png
Molecular Formula
Status
Non-live
Molecular Weight
354.4 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 30104807.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(2S)-3-(4-fluorophenoxy)-2-hydroxypropyl]-[(2R)-3-(4-fluorophenoxy)-2-hydroxypropyl]azanium

2.1.2 InChI

InChI=1S/C18H21F2NO4/c19-13-1-5-17(6-2-13)24-11-15(22)9-21-10-16(23)12-25-18-7-3-14(20)4-8-18/h1-8,15-16,21-23H,9-12H2/p+1/t15-,16+

2.1.3 InChIKey

KOUUOIJBCMFWOR-IYBDPMFKSA-O

2.1.4 SMILES

C1=CC(=CC=C1OC[C@@H](C[NH2+]C[C@@H](COC2=CC=C(C=C2)F)O)O)F

2.2 Molecular Formula

C18H22F2NO4+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
354.4 g/mol
Property Name
XLogP3
Property Value
2.7
Property Name
Hydrogen Bond Donor Count
Property Value
3
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Property Name
Rotatable Bond Count
Property Value
10
Property Name
Exact Mass
Property Value
354.15168951 g/mol
Property Name
Monoisotopic Mass
Property Value
354.15168951 g/mol
Property Name
Topological Polar Surface Area
Property Value
75.5 A^2
Property Name
Heavy Atom Count
Property Value
25
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
316
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