CID 39390077
PubChem CID
39390077
Structure
Molecular Formula
Status
Non-live
Molecular Weight
289.2 g/mol
Dates
- Create:2009-05-29
Chemical Structure Depiction
[(2S)-2-(2,3-dichlorophenoxy)-2-thiophen-2-ylethyl]azanium
InChI=1S/C12H11Cl2NOS/c13-8-3-1-4-9(12(8)14)16-10(7-15)11-5-2-6-17-11/h1-6,10H,7,15H2/p+1/t10-/m0/s1
BBQAXMCLTPQUAM-JTQLQIEISA-O
C1=CC(=C(C(=C1)Cl)Cl)O[C@@H](C[NH3+])C2=CC=CS2
C12H12Cl2NOS+
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
289.2 g/mol
Property Name
XLogP3-AA
Property Value
3.5
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
2
Property Name
Rotatable Bond Count
Property Value
4
Property Name
Exact Mass
Property Value
288.0016656 g/mol
Property Name
Monoisotopic Mass
Property Value
288.0016656 g/mol
Property Name
Topological Polar Surface Area
Property Value
65.1 A^2
Property Name
Heavy Atom Count
Property Value
17
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
245
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
Old substance
CONTENTS