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CID 39162003

PubChem CID
39162003
Structure
CID 39162003_small.png
Molecular Formula
Status
Non-live
Molecular Weight
307.39 g/mol
Dates
  • Create:
    2009-05-29

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 39162003.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)propanoylamino]ethylazanium

2.1.2 InChI

InChI=1S/C14H18N4O2S/c15-5-6-16-11(19)4-7-18-8-17-13-12(14(18)20)9-2-1-3-10(9)21-13/h8H,1-7,15H2,(H,16,19)/p+1

2.1.3 InChIKey

CKIYRPQHYUVGKL-UHFFFAOYSA-O

2.1.4 SMILES

C1CC2=C(C1)SC3=C2C(=O)N(C=N3)CCC(=O)NCC[NH3+]

2.2 Molecular Formula

C14H19N4O2S+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
307.39 g/mol
Property Name
XLogP3-AA
Property Value
-0.1
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Property Name
Rotatable Bond Count
Property Value
5
Property Name
Exact Mass
Property Value
307.12287204 g/mol
Property Name
Monoisotopic Mass
Property Value
307.12287204 g/mol
Property Name
Topological Polar Surface Area
Property Value
118 A^2
Property Name
Heavy Atom Count
Property Value
21
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
456
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