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CID 39183999

PubChem CID
39183999
Structure
CID 39183999_small.png
Molecular Formula
Status
Non-live
Molecular Weight
303.31 g/mol
Dates
  • Create:
    2009-05-29

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 39183999.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[2-[5-fluoro-2-(phenylcarbamoylamino)anilino]-2-oxoethyl]azanium

2.1.2 InChI

InChI=1S/C15H15FN4O2/c16-10-6-7-12(13(8-10)19-14(21)9-17)20-15(22)18-11-4-2-1-3-5-11/h1-8H,9,17H2,(H,19,21)(H2,18,20,22)/p+1

2.1.3 InChIKey

HBSAVCXHAGWQDY-UHFFFAOYSA-O

2.1.4 SMILES

C1=CC=C(C=C1)NC(=O)NC2=C(C=C(C=C2)F)NC(=O)C[NH3+]

2.2 Molecular Formula

C15H16FN4O2+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
303.31 g/mol
Property Name
XLogP3-AA
Property Value
0.9
Property Name
Hydrogen Bond Donor Count
Property Value
4
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Property Name
Rotatable Bond Count
Property Value
4
Property Name
Exact Mass
Property Value
303.12572893 g/mol
Property Name
Monoisotopic Mass
Property Value
303.12572893 g/mol
Property Name
Topological Polar Surface Area
Property Value
97.9 A^2
Property Name
Heavy Atom Count
Property Value
22
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
388
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