Geometry & MOs

Info

ID:	13841
PubChem CID:	399344
Reduced:	S2O4N5H26C27 (1)
Stoich.:	A2B4C5D26E27 (1)
Weight, g/mol:	548.142622
ΔH_f, kcal/mol:	-41.07
Dipole, Da:	12.14
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.966376
Charge, e:	1

Chem-info

IUPAC name:

S-[2-[[4-(pyrimidin-2-ylsulfamoyl)phenyl]carbamoyl]phenyl] 5-pyridin-1-ium-1-ylpentanethioate

Drug info:

PubChemData

Smile

C1=CC=[N+](C=C1)CCCCC(=O)SC2=CC=CC=C2C(=O)NC3=CC=C(C=C3)S(=O)(=O)NC4=NC=CC=N4

DOS

IR

Vibrations