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CID 51891562

PubChem CID
51891562
Structure
CID 51891562_small.png
Molecular Formula
Status
Non-live
Molecular Weight
309.2 g/mol
Dates
  • Create:
    2011-05-20

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 51891562.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-chloro-N-[(1S)-1-(3-chlorophenyl)propyl]pyridine-4-carboxamide

2.1.2 InChI

InChI=1S/C15H14Cl2N2O/c1-2-13(10-4-3-5-12(16)8-10)19-15(20)11-6-7-18-14(17)9-11/h3-9,13H,2H2,1H3,(H,19,20)/t13-/m0/s1

2.1.3 InChIKey

HCCMRAJXRCMIJN-ZDUSSCGKSA-N

2.1.4 SMILES

CC[C@@H](C1=CC(=CC=C1)Cl)NC(=O)C2=CC(=NC=C2)Cl

2.2 Molecular Formula

C15H14Cl2N2O

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
309.2 g/mol
Property Name
XLogP3-AA
Property Value
4.1
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
4
Property Name
Exact Mass
Property Value
308.0483185 g/mol
Property Name
Monoisotopic Mass
Property Value
308.0483185 g/mol
Property Name
Topological Polar Surface Area
Property Value
42 A^2
Property Name
Heavy Atom Count
Property Value
20
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
327
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