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CID 39346318

PubChem CID
39346318
Structure
CID 39346318_small.png
Molecular Formula
Status
Non-live
Molecular Weight
241.71 g/mol
Dates
  • Create:
    2009-05-29

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 39346318.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S)-2-chloro-N-(3-propoxyphenyl)propanamide

2.1.2 InChI

InChI=1S/C12H16ClNO2/c1-3-7-16-11-6-4-5-10(8-11)14-12(15)9(2)13/h4-6,8-9H,3,7H2,1-2H3,(H,14,15)/t9-/m0/s1

2.1.3 InChIKey

ZZBKGJXCECLXNN-VIFPVBQESA-N

2.1.4 SMILES

CCCOC1=CC=CC(=C1)NC(=O)[C@H](C)Cl

2.2 Molecular Formula

C12H16ClNO2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
241.71 g/mol
Property Name
XLogP3
Property Value
3.4
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
5
Property Name
Exact Mass
Property Value
241.0869564 g/mol
Property Name
Monoisotopic Mass
Property Value
241.0869564 g/mol
Property Name
Topological Polar Surface Area
Property Value
38.3 A^2
Property Name
Heavy Atom Count
Property Value
16
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
223
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