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CID 43300380

PubChem CID
43300380
Structure
CID 43300380_small.png
Molecular Formula
Status
Non-live
Molecular Weight
285.33 g/mol
Dates
  • Create:
    2009-07-21

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 43300380.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-[(3-aminopyridin-2-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one

2.1.2 InChI

InChI=1S/C13H11N5OS/c14-10-5-3-7-15-12(10)20-8-18-13(19)9-4-1-2-6-11(9)16-17-18/h1-7H,8,14H2

2.1.3 InChIKey

BJKJZVZDSDZCOW-UHFFFAOYSA-N

2.1.4 SMILES

C1=CC=C2C(=C1)C(=O)N(N=N2)CSC3=C(C=CC=N3)N

2.2 Molecular Formula

C13H11N5OS

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
285.33 g/mol
Property Name
XLogP3-AA
Property Value
2.5
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
3
Property Name
Exact Mass
Property Value
285.06843116 g/mol
Property Name
Monoisotopic Mass
Property Value
285.06843116 g/mol
Property Name
Topological Polar Surface Area
Property Value
109 A^2
Property Name
Heavy Atom Count
Property Value
20
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
391
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