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CID 21546494

PubChem CID
21546494
Structure
CID 21546494_small.png
Molecular Formula
Status
Non-live
Molecular Weight
193.03 g/mol
Dates
  • Create:
    2007-12-05

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 21546494.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 InChI

InChI=1S/C10H13NO.BF/c1-2-4-10(5-3-1)11-6-8-12-9-7-11;1-2/h1-5H,6-9H2;

2.1.2 InChIKey

ZLCJXNWXLRZJIG-UHFFFAOYSA-N

2.1.3 SMILES

[B]F.C1COCCN1C2=CC=CC=C2

2.2 Molecular Formula

C10H13BFNO

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
193.03 g/mol
Property Name
Hydrogen Bond Donor Count
Property Value
0
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Property Name
Rotatable Bond Count
Property Value
1
Property Name
Exact Mass
Property Value
193.1074224 g/mol
Property Name
Monoisotopic Mass
Property Value
193.1074224 g/mol
Property Name
Topological Polar Surface Area
Property Value
12.5 A^2
Property Name
Heavy Atom Count
Property Value
14
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
128
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
0
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
2
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS