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CID 34881764

PubChem CID
34881764
Structure
CID 34881764_small.png
Molecular Formula
Status
Non-live
Molecular Weight
279.31 g/mol
Dates
  • Create:
    2009-05-29

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 34881764.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-[3-(4-fluorophenyl)-4-(sulfanylmethyl)pyrazol-1-yl]propanoate

2.1.2 InChI

InChI=1S/C13H13FN2O2S/c14-11-3-1-9(2-4-11)13-10(8-19)7-16(15-13)6-5-12(17)18/h1-4,7,19H,5-6,8H2,(H,17,18)/p-1

2.1.3 InChIKey

CCPKNVZKLXEAAM-UHFFFAOYSA-M

2.1.4 SMILES

C1=CC(=CC=C1C2=NN(C=C2CS)CCC(=O)[O-])F

2.2 Molecular Formula

C13H12FN2O2S-

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
279.31 g/mol
Property Name
XLogP3-AA
Property Value
2.2
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Property Name
Rotatable Bond Count
Property Value
4
Property Name
Exact Mass
Property Value
279.06035197 g/mol
Property Name
Monoisotopic Mass
Property Value
279.06035197 g/mol
Property Name
Topological Polar Surface Area
Property Value
59 A^2
Property Name
Heavy Atom Count
Property Value
19
Property Name
Formal Charge
Property Value
-1
Property Name
Complexity
Property Value
306
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