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CID 25379058

PubChem CID
25379058
Structure
CID 25379058_small.png
Molecular Formula
Status
Non-live
Molecular Weight
272.37 g/mol
Dates
  • Create:
    2009-05-27

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 25379058.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

cyclopropylmethyl-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-propylazanium

2.1.2 InChI

InChI=1S/C16H21N3O/c1-2-10-19(11-13-8-9-13)12-15-17-16(18-20-15)14-6-4-3-5-7-14/h3-7,13H,2,8-12H2,1H3/p+1

2.1.3 InChIKey

UWNOUHUYXGDWKT-UHFFFAOYSA-O

2.1.4 SMILES

CCC[NH+](CC1CC1)CC2=NC(=NO2)C3=CC=CC=C3

2.2 Molecular Formula

C16H22N3O+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
272.37 g/mol
Property Name
XLogP3-AA
Property Value
3.3
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
7
Property Name
Exact Mass
Property Value
272.176287334 g/mol
Property Name
Monoisotopic Mass
Property Value
272.176287334 g/mol
Property Name
Topological Polar Surface Area
Property Value
43.4 A^2
Property Name
Heavy Atom Count
Property Value
20
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
289
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