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CID 51440148

PubChem CID
51440148
Structure
CID 51440148_small.png
Molecular Formula
Status
Non-live
Molecular Weight
307.8 g/mol
Dates
  • Create:
    2011-05-20

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 51440148.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(4S)-2-[(3-chlorophenyl)methyl]-2-azoniaspiro[4.5]decane-4-carboxylate

2.1.2 InChI

InChI=1S/C17H22ClNO2/c18-14-6-4-5-13(9-14)10-19-11-15(16(20)21)17(12-19)7-2-1-3-8-17/h4-6,9,15H,1-3,7-8,10-12H2,(H,20,21)/t15-/m0/s1

2.1.3 InChIKey

LRYLYBFIBSQLGY-HNNXBMFYSA-N

2.1.4 SMILES

C1CCC2(CC1)C[NH+](C[C@H]2C(=O)[O-])CC3=CC(=CC=C3)Cl

2.2 Molecular Formula

C17H22ClNO2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
307.8 g/mol
Property Name
XLogP3-AA
Property Value
2.3
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
2
Property Name
Rotatable Bond Count
Property Value
2
Property Name
Exact Mass
Property Value
307.1339066 g/mol
Property Name
Monoisotopic Mass
Property Value
307.1339066 g/mol
Property Name
Topological Polar Surface Area
Property Value
44.6 A^2
Property Name
Heavy Atom Count
Property Value
21
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
375
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