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CID 6007795

PubChem CID
6007795
Structure
CID 6007795_small.png
Preferred Compound
Molecular Formula
Status
Non-live
Molecular Weight
453.64 g/mol
Dates
  • Create:
    2005-09-13

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 6007795.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

7-(2-chloro-6-fluorophenyl)-5-(4-iodophenyl)-1,7-dihydrotetrazolo[1,5-a]pyrimidine

2.1.2 InChI

InChI=1S/C16H10ClFIN5/c17-11-2-1-3-12(18)15(11)14-8-13(9-4-6-10(19)7-5-9)20-16-21-22-23-24(14)16/h1-8,14H,(H,20,21,23)

2.1.3 InChIKey

LXVRAEPOEHEUFV-UHFFFAOYSA-N

2.1.4 SMILES

C1=CC(=C(C(=C1)Cl)C2C=C(N=C3N2NN=N3)C4=CC=C(C=C4)I)F

2.2 Molecular Formula

C16H10ClFIN5

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
453.64 g/mol
Property Name
XLogP3-AA
Property Value
5.4
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Property Name
Rotatable Bond Count
Property Value
2
Property Name
Exact Mass
Property Value
452.96535 g/mol
Property Name
Monoisotopic Mass
Property Value
452.96535 g/mol
Property Name
Topological Polar Surface Area
Property Value
52.4 A^2
Property Name
Heavy Atom Count
Property Value
24
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
575
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
1
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