Geometry & MOs

Info

ID:	136629
PubChem CID:	52075809
Reduced:	ClSO2N4C20H26 (1)
Stoich.:	ABC2D4E20F26 (1)
Weight, g/mol:	420.138675
ΔH_f, kcal/mol:	-26.96
Dipole, Da:	12.18
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.972325
Charge, e:	0

Chem-info

IUPAC name:

4-chloro-2-ethylsulfanyl-N-[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-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)[NH+]3CCCC3

DOS

IR

Vibrations