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CID 40621860

PubChem CID
40621860
Structure
CID 40621860_small.png
Molecular Formula
Status
Non-live
Molecular Weight
322.9 g/mol
Dates
  • Create:
    2009-05-30

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 40621860.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(1S)-1-(1-adamantyl)ethyl]-[(2-chloro-6-fluorophenyl)methyl]azanium

2.1.2 InChI

InChI=1S/C19H25ClFN/c1-12(22-11-16-17(20)3-2-4-18(16)21)19-8-13-5-14(9-19)7-15(6-13)10-19/h2-4,12-15,22H,5-11H2,1H3/p+1/t12-,13?,14?,15?,19?/m0/s1

2.1.3 InChIKey

HEPVBKYEIXVPKE-UHSVVUDUSA-O

2.1.4 SMILES

C[C@@H](C12CC3CC(C1)CC(C3)C2)[NH2+]CC4=C(C=CC=C4Cl)F

2.2 Molecular Formula

C19H26ClFN+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
322.9 g/mol
Property Name
XLogP3-AA
Property Value
5.4
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
1
Property Name
Rotatable Bond Count
Property Value
4
Property Name
Exact Mass
Property Value
322.1737807 g/mol
Property Name
Monoisotopic Mass
Property Value
322.1737807 g/mol
Property Name
Topological Polar Surface Area
Property Value
16.6 A^2
Property Name
Heavy Atom Count
Property Value
22
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
371
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