CID 53457240
PubChem CID
53457240
Structure
Molecular Formula
Status
Non-live
Molecular Weight
490.7 g/mol
Dates
- Create:2011-10-30
Chemical Structure Depiction
3-[[2,2,2-trichloro-1-[(2-nitrobenzoyl)amino]ethyl]carbamothioylamino]benzoate
InChI=1S/C17H13Cl3N4O5S/c18-17(19,20)15(22-13(25)11-6-1-2-7-12(11)24(28)29)23-16(30)21-10-5-3-4-9(8-10)14(26)27/h1-8,15H,(H,22,25)(H,26,27)(H2,21,23,30)/p-1
ROYRRLXVBMHJCO-UHFFFAOYSA-M
C1=CC=C(C(=C1)C(=O)NC(C(Cl)(Cl)Cl)NC(=S)NC2=CC=CC(=C2)C(=O)[O-])[N+](=O)[O-]
C17H12Cl3N4O5S-
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
490.7 g/mol
Property Name
XLogP3-AA
Property Value
4.5
Property Name
Hydrogen Bond Donor Count
Property Value
3
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Property Name
Rotatable Bond Count
Property Value
4
Property Name
Exact Mass
Property Value
488.959399 g/mol
Property Name
Monoisotopic Mass
Property Value
488.959399 g/mol
Property Name
Topological Polar Surface Area
Property Value
171 A^2
Property Name
Heavy Atom Count
Property Value
30
Property Name
Formal Charge
Property Value
-1
Property Name
Complexity
Property Value
667
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
1
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