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CID 47097817

PubChem CID
47097817
Structure
CID 47097817_small.png
Molecular Formula
Status
Non-live
Molecular Weight
261.32 g/mol
Dates
  • Create:
    2010-11-26

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 47097817.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

propan-2-yl 4-[(2-methylcyclopropanecarbonyl)amino]benzoate

2.1.2 InChI

InChI=1S/C15H19NO3/c1-9(2)19-15(18)11-4-6-12(7-5-11)16-14(17)13-8-10(13)3/h4-7,9-10,13H,8H2,1-3H3,(H,16,17)

2.1.3 InChIKey

BMYXIZHJUBTHBH-UHFFFAOYSA-N

2.1.4 SMILES

CC1CC1C(=O)NC2=CC=C(C=C2)C(=O)OC(C)C

2.2 Molecular Formula

C15H19NO3

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
261.32 g/mol
Property Name
XLogP3-AA
Property Value
2.6
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
5
Property Name
Exact Mass
Property Value
261.13649347 g/mol
Property Name
Monoisotopic Mass
Property Value
261.13649347 g/mol
Property Name
Topological Polar Surface Area
Property Value
55.4 A^2
Property Name
Heavy Atom Count
Property Value
19
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
345
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
2
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