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CID 30587913

PubChem CID
30587913
Structure
CID 30587913_small.png
Molecular Formula
Status
Non-live
Molecular Weight
294.20 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 30587913.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(1R)-2,2-dichloro-1-methyl-N-(5-propyl-1,3,4-thiadiazol-2-yl)cyclopropane-1-carboxamide

2.1.2 InChI

InChI=1S/C10H13Cl2N3OS/c1-3-4-6-14-15-8(17-6)13-7(16)9(2)5-10(9,11)12/h3-5H2,1-2H3,(H,13,15,16)/t9-/m1/s1

2.1.3 InChIKey

KBWSZOFQPVHPRT-SECBINFHSA-N

2.1.4 SMILES

CCCC1=NN=C(S1)NC(=O)[C@]2(CC2(Cl)Cl)C

2.2 Molecular Formula

C10H13Cl2N3OS

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
294.20 g/mol
Property Name
XLogP3-AA
Property Value
2.7
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
4
Property Name
Exact Mass
Property Value
293.0156386 g/mol
Property Name
Monoisotopic Mass
Property Value
293.0156386 g/mol
Property Name
Topological Polar Surface Area
Property Value
83.1A^2
Property Name
Heavy Atom Count
Property Value
17
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
329
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
1
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