Geometry & MOs

Info

ID:	174538
PubChem CID:	75780381
Reduced:	ClSO3N4C21H30 (1)
Stoich.:	ABC3D4E21F30 (1)
Weight, g/mol:	482.058232
ΔH_f, kcal/mol:	-58.78
Dipole, Da:	17.84
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.880649
Charge, e:	0

Chem-info

IUPAC name:

4-chloro-2-[(4-chlorophenyl)methylsulfonyl]-N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]pyrimidine-5-carboxamide

Drug info:

PubChemData

Smile

CCCCSC1=NC=C(C(=N1)Cl)C(=O)NCC(C2=CC(=C(C=C2)OC)OC)[NH+](C)C

DOS

IR

Vibrations