Geometry & MOs

Info

ID:	136639
PubChem CID:	52076504
Reduced:	ClFOSN4C23H24 (1)
Stoich.:	ABCDE4F23G24 (1)
Weight, g/mol:	505.103191
ΔH_f, kcal/mol:	-13.13
Dipole, Da:	4.22
IP(EA), eV:	-8.98(-1.39)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

4-chloro-N-[(2S)-2-(4-chlorophenyl)-2-pyrrolidin-1-ium-1-ylethyl]-2-[(4-fluorophenyl)methylsulfanyl]pyrimidine-5-carboxamide

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)[C@@H](CNC(=O)C2=CN=C(N=C2Cl)SCC3=CC=C(C=C3)F)N(C)C

DOS

IR

Vibrations