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CID 39401291

PubChem CID
39401291
Structure
CID 39401291_small.png
Molecular Formula
Status
Non-live
Molecular Weight
293.77 g/mol
Dates
  • Create:
    2009-05-29

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 39401291.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[3-[3-chloro-N-(furan-2-ylmethyl)-2-methylanilino]-3-oxopropyl]azanium

2.1.2 InChI

InChI=1S/C15H17ClN2O2/c1-11-13(16)5-2-6-14(11)18(15(19)7-8-17)10-12-4-3-9-20-12/h2-6,9H,7-8,10,17H2,1H3/p+1

2.1.3 InChIKey

APRRWPOCPPCLBZ-UHFFFAOYSA-O

2.1.4 SMILES

CC1=C(C=CC=C1Cl)N(CC2=CC=CO2)C(=O)CC[NH3+]

2.2 Molecular Formula

C15H18ClN2O2+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
293.77 g/mol
Property Name
XLogP3-AA
Property Value
1.9
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
5
Property Name
Exact Mass
Property Value
293.1056805 g/mol
Property Name
Monoisotopic Mass
Property Value
293.1056805 g/mol
Property Name
Topological Polar Surface Area
Property Value
61.1 A^2
Property Name
Heavy Atom Count
Property Value
20
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
327
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