CID 41065062
PubChem CID
41065062
Structure
Molecular Formula
Status
Non-live
Molecular Weight
483.0 g/mol
Dates
- Create:2009-05-30
Chemical Structure Depiction
4-(3-chlorophenyl)-11-methyl-5-phenacylsulfanyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
InChI=1S/C24H20ClN3O2S2/c1-27-11-10-18-20(13-27)32-22-21(18)23(30)28(17-9-5-8-16(25)12-17)24(26-22)31-14-19(29)15-6-3-2-4-7-15/h2-9,12H,10-11,13-14H2,1H3/p+1
SCJWRNVAGIUXIL-UHFFFAOYSA-O
C[NH+]1CCC2=C(C1)SC3=C2C(=O)N(C(=N3)SCC(=O)C4=CC=CC=C4)C5=CC(=CC=C5)Cl
C24H21ClN3O2S2+
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
483.0 g/mol
Property Name
XLogP3-AA
Property Value
5.3
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
5
Property Name
Exact Mass
Property Value
482.0763720 g/mol
Property Name
Monoisotopic Mass
Property Value
482.0763720 g/mol
Property Name
Topological Polar Surface Area
Property Value
108A^2
Property Name
Heavy Atom Count
Property Value
32
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
760
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
CONTENTS