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CID 39244868

PubChem CID
39244868
Structure
CID 39244868_small.png
Molecular Formula
Status
Non-live
Molecular Weight
222.30 g/mol
Dates
  • Create:
    2009-05-29

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 39244868.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(S)-(2-methoxy-5-methylphenyl)-[(2R)-pyrrolidin-1-ium-2-yl]methanol

2.1.2 InChI

InChI=1S/C13H19NO2/c1-9-5-6-12(16-2)10(8-9)13(15)11-4-3-7-14-11/h5-6,8,11,13-15H,3-4,7H2,1-2H3/p+1/t11-,13+/m1/s1

2.1.3 InChIKey

ACRXLYJEYFNBLV-YPMHNXCESA-O

2.1.4 SMILES

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

2.2 Molecular Formula

C13H20NO2+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
222.30 g/mol
Property Name
XLogP3-AA
Property Value
1.5
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
2
Property Name
Rotatable Bond Count
Property Value
3
Property Name
Exact Mass
Property Value
222.149403881 g/mol
Property Name
Monoisotopic Mass
Property Value
222.149403881 g/mol
Property Name
Topological Polar Surface Area
Property Value
46.1 A^2
Property Name
Heavy Atom Count
Property Value
16
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
222
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