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CID 42076590

PubChem CID
42076590
Structure
CID 42076590_small.png
Molecular Formula
Status
Non-live
Molecular Weight
190.26 g/mol
Dates
  • Create:
    2009-05-30

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 42076590.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(4-methylphenyl)-[(2S)-pyrrolidin-1-ium-2-yl]methanone

2.1.2 InChI

InChI=1S/C12H15NO/c1-9-4-6-10(7-5-9)12(14)11-3-2-8-13-11/h4-7,11,13H,2-3,8H2,1H3/p+1/t11-/m0/s1

2.1.3 InChIKey

BDWVFNDMKOTVLC-NSHDSACASA-O

2.1.4 SMILES

CC1=CC=C(C=C1)C(=O)[C@@H]2CCC[NH2+]2

2.2 Molecular Formula

C12H16NO+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
190.26 g/mol
Property Name
XLogP3-AA
Property Value
2.1
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
2
Property Name
Exact Mass
Property Value
190.123189134 g/mol
Property Name
Monoisotopic Mass
Property Value
190.123189134 g/mol
Property Name
Topological Polar Surface Area
Property Value
33.7 A^2
Property Name
Heavy Atom Count
Property Value
14
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
206
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