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CID 51979609

PubChem CID
51979609
Structure
CID 51979609_small.png
Molecular Formula
Status
Non-live
Molecular Weight
333.4 g/mol
Dates
  • Create:
    2011-05-20

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 51979609.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-benzyl-2-cyclohexylbenzimidazole-5-carboxylate

2.1.2 InChI

InChI=1S/C21H22N2O2/c24-21(25)17-11-12-19-18(13-17)22-20(16-9-5-2-6-10-16)23(19)14-15-7-3-1-4-8-15/h1,3-4,7-8,11-13,16H,2,5-6,9-10,14H2,(H,24,25)/p-1

2.1.3 InChIKey

PDIDAJCGATZGDW-UHFFFAOYSA-M

2.1.4 SMILES

C1CCC(CC1)C2=NC3=C(N2CC4=CC=CC=C4)C=CC(=C3)C(=O)[O-]

2.2 Molecular Formula

C21H21N2O2-

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
333.4 g/mol
Property Name
XLogP3-AA
Property Value
5.4
Property Name
Hydrogen Bond Donor Count
Property Value
0
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Property Name
Rotatable Bond Count
Property Value
3
Property Name
Exact Mass
Property Value
333.160302917 g/mol
Property Name
Monoisotopic Mass
Property Value
333.160302917 g/mol
Property Name
Topological Polar Surface Area
Property Value
58 A^2
Property Name
Heavy Atom Count
Property Value
25
Property Name
Formal Charge
Property Value
-1
Property Name
Complexity
Property Value
451
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