Geometry & MOs

Info

ID:	167062
PubChem CID:	74775197
Reduced:	SO2N5C20H36 (1)
Stoich.:	AB2C5D20E36 (1)
Weight, g/mol:	442.171299
ΔH_f, kcal/mol:	-48.38
Dipole, Da:	8.78
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.838238
Charge, e:	1

Chem-info

IUPAC name:

[2-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-1,3-oxazol-4-yl]-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone

Drug info:

PubChemData

Smile

CC1=C(C(=NN1)C)C(C)[NH+](C)CC2=CN=C(N2CCC(C)C)S(=O)(=O)C(C)C

DOS

IR

Vibrations