Geometry & MOs

Info

ID:	136626
PubChem CID:	52075461
Reduced:	ClO2N4C28H34 (1)
Stoich.:	AB2C4D28E34 (1)
Weight, g/mol:	421.1465
ΔH_f, kcal/mol:	-9.38
Dipole, Da:	21.66
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.171578
Charge, e:	1

Chem-info

IUPAC name:

4-chloro-2-ethylsulfanyl-N-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]pyrimidine-5-carboxamide

Drug info:

PubChemData

Smile

CC1=C(N=C(O1)C2=CC(=CC=C2)Cl)C[NH+]3CCC(CC3)C(=O)NCC4=CC=C(C=C4)N5CCCC5

DOS

IR

Vibrations