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CID 41060337

PubChem CID
41060337
Structure
CID 41060337_small.png
Molecular Formula
Status
Non-live
Molecular Weight
497.5 g/mol
Dates
  • Create:
    2009-05-30

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 41060337.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

ethyl 7-benzyl-6-[(2-fluorobenzoyl)amino]-2-oxo-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/C28H21FN4O4/c1-2-37-28(36)21-16-20-24(30-23-14-8-9-15-32(23)27(20)35)33(17-18-10-4-3-5-11-18)25(21)31-26(34)19-12-6-7-13-22(19)29/h3-16H,2,17H2,1H3/p+1

2.1.3 InChIKey

BONJTDCCPMQVNI-UHFFFAOYSA-O

2.1.4 SMILES

CCOC(=O)C1=C([N+](=C2C(=C1)C(=O)N3C=CC=CC3=N2)CC4=CC=CC=C4)NC(=O)C5=CC=CC=C5F

2.2 Molecular Formula

C28H22FN4O4+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
497.5 g/mol
Property Name
XLogP3-AA
Property Value
4.6
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
7
Property Name
Exact Mass
Property Value
497.16250836 g/mol
Property Name
Monoisotopic Mass
Property Value
497.16250836 g/mol
Property Name
Topological Polar Surface Area
Property Value
92 A^2
Property Name
Heavy Atom Count
Property Value
37
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
975
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