Geometry & MOs

Info

ID:	164824
PubChem CID:	74458246
Reduced:	S3N5C22H26 (1)
Stoich.:	A3B5C22D26 (1)
Weight, g/mol:	497.178456
ΔH_f, kcal/mol:	151.51
Dipole, Da:	4.61
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.758677
Charge, e:	0

Chem-info

IUPAC name:

(2-fluorophenyl)-[3-[[2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]carbamoyl]phenyl]sulfonylazanide

Drug info:

PubChemData

Smile

CCC(C1=NN=C(N1CC2=CC=CC=C2)SCC3=CSC(=N3)C4=CSC=C4)[NH+](C)C

DOS

IR

Vibrations