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CID 40422326

PubChem CID
40422326
Structure
CID 40422326_small.png
Molecular Formula
Status
Non-live
Molecular Weight
483.9 g/mol
Dates
  • Create:
    2009-05-30

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 40422326.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

ethyl 6-[(2-chloro-6-fluorobenzoyl)amino]-2-oxo-7-propan-2-yl-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxylate

2.1.2 InChI

InChI=1S/C24H20ClFN4O4/c1-4-34-24(33)15-12-14-20(27-18-10-5-6-11-29(18)23(14)32)30(13(2)3)21(15)28-22(31)19-16(25)8-7-9-17(19)26/h5-13H,4H2,1-3H3/p+1

2.1.3 InChIKey

VNGVEHGECCNTCN-UHFFFAOYSA-O

2.1.4 SMILES

CCOC(=O)C1=C([N+](=C2C(=C1)C(=O)N3C=CC=CC3=N2)C(C)C)NC(=O)C4=C(C=CC=C4Cl)F

2.2 Molecular Formula

C24H21ClFN4O4+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
483.9 g/mol
Property Name
XLogP3-AA
Property Value
4.3
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Property Name
Rotatable Bond Count
Property Value
6
Property Name
Exact Mass
Property Value
483.1235360 g/mol
Property Name
Monoisotopic Mass
Property Value
483.1235360 g/mol
Property Name
Topological Polar Surface Area
Property Value
92 A^2
Property Name
Heavy Atom Count
Property Value
34
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
923
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