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CID 39193623

PubChem CID
39193623
Structure
CID 39193623_small.png
Molecular Formula
Status
Non-live
Molecular Weight
250.32 g/mol
Dates
  • Create:
    2009-05-29

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 39193623.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[4-(2-acetamido-5-methylanilino)-4-oxobutyl]azanium

2.1.2 InChI

InChI=1S/C13H19N3O2/c1-9-5-6-11(15-10(2)17)12(8-9)16-13(18)4-3-7-14/h5-6,8H,3-4,7,14H2,1-2H3,(H,15,17)(H,16,18)/p+1

2.1.3 InChIKey

ZPPGMQQSARHNNZ-UHFFFAOYSA-O

2.1.4 SMILES

CC1=CC(=C(C=C1)NC(=O)C)NC(=O)CCC[NH3+]

2.2 Molecular Formula

C13H20N3O2+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
250.32 g/mol
Property Name
XLogP3
Property Value
0.3
Property Name
Hydrogen Bond Donor Count
Property Value
3
Property Name
Hydrogen Bond Acceptor Count
Property Value
2
Property Name
Rotatable Bond Count
Property Value
5
Property Name
Exact Mass
Property Value
250.15555189 g/mol
Property Name
Monoisotopic Mass
Property Value
250.15555189 g/mol
Property Name
Topological Polar Surface Area
Property Value
85.8 A^2
Property Name
Heavy Atom Count
Property Value
18
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
294
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