CID 34881764
PubChem CID
34881764
Structure
Molecular Formula
Status
Non-live
Molecular Weight
279.31 g/mol
Dates
- Create:2009-05-29
Chemical Structure Depiction
3-[3-(4-fluorophenyl)-4-(sulfanylmethyl)pyrazol-1-yl]propanoate
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
CCPKNVZKLXEAAM-UHFFFAOYSA-M
C1=CC(=CC=C1C2=NN(C=C2CS)CCC(=O)[O-])F
C13H12FN2O2S-
Property Name
Property Value
Reference
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
Old substance
Old substance
Old substance
CONTENTS