An official website of the United States government

CID 51650742

PubChem CID
51650742
Structure
CID 51650742_small.png
Molecular Formula
Status
Non-live
Molecular Weight
210.26 g/mol
Dates
  • Create:
    2011-05-20

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 51650742.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

7-(2-azaniumylethyl)-2-oxo-3H-1,3-benzothiazol-4-olate

2.1.2 InChI

InChI=1S/C9H10N2O2S/c10-4-3-5-1-2-6(12)7-8(5)14-9(13)11-7/h1-2,12H,3-4,10H2,(H,11,13)

2.1.3 InChIKey

YPLJLRNXOFWVTL-UHFFFAOYSA-N

2.1.4 SMILES

Isomeric SMILES
C1=CC(=C2C(=C1CC[NH3+])SC(=O)N2)[O-]

2.2 Molecular Formula

C9H10N2O2S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
210.26 g/mol
Property Name
XLogP3-AA
Property Value
1.3
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Property Name
Rotatable Bond Count
Property Value
2
Property Name
Exact Mass
Property Value
210.04629874 g/mol
Property Name
Monoisotopic Mass
Property Value
210.04629874 g/mol
Property Name
Topological Polar Surface Area
Property Value
105A^2
Property Name
Heavy Atom Count
Property Value
14
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
237
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