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CID 28663556

PubChem CID
28663556
Structure
CID 28663556_small.png
Molecular Formula
Status
Non-live
Molecular Weight
206.26 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 28663556.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-(4-propan-2-ylanilino)propanoate

2.1.2 InChI

InChI=1S/C12H17NO2/c1-9(2)10-3-5-11(6-4-10)13-8-7-12(14)15/h3-6,9,13H,7-8H2,1-2H3,(H,14,15)/p-1

2.1.3 InChIKey

PLDCSFTVBLNNCP-UHFFFAOYSA-M

2.1.4 SMILES

CC(C)C1=CC=C(C=C1)NCCC(=O)[O-]

2.2 Molecular Formula

C12H16NO2-

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
206.26 g/mol
Property Name
XLogP3-AA
Property Value
3.7
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Property Name
Rotatable Bond Count
Property Value
4
Property Name
Exact Mass
Property Value
206.118103753 g/mol
Property Name
Monoisotopic Mass
Property Value
206.118103753 g/mol
Property Name
Topological Polar Surface Area
Property Value
52.2 A^2
Property Name
Heavy Atom Count
Property Value
15
Property Name
Formal Charge
Property Value
-1
Property Name
Complexity
Property Value
190
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
1
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS