Geometry & MOs

Info

ID:	137067
PubChem CID:	52148460
Reduced:	ClOSN3C18H20 (1)
Stoich.:	ABCD3E18F20 (1)
Weight, g/mol:	371.208316
ΔH_f, kcal/mol:	4.43
Dipole, Da:	7.92
IP(EA), eV:	-8.86(-0.85)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

1-[(2R)-2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-[(2-pyrrolidin-1-ylpyridin-1-ium-4-yl)methyl]urea

Drug info:

PubChemData

Smile

C1CC[NH+](C1)[C@@H](CNC(=C2C=CC=NC2=S)[O-])C3=CC(=CC=C3)Cl

DOS

IR

Vibrations