Geometry & MOs

Info

ID:	136628
PubChem CID:	52075808
Reduced:	ClSO2N4C20H25 (1)
Stoich.:	ABC2D4E20F25 (1)
Weight, g/mol:	421.1465
ΔH_f, kcal/mol:	-32.76
Dipole, Da:	4.3
IP(EA), eV:	-8.87(-1.31)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCSC1=NC=C(C(=N1)Cl)C(=O)NC[C@@H](C2=CC=C(C=C2)OC)N3CCCC3

DOS

IR

Vibrations