Geometry & MOs

Info

ID:	133963
PubChem CID:	51620831
Reduced:	BrSO2N5C21H23 (1)
Stoich.:	ABC2D5E21F23 (1)
Weight, g/mol:	407.10826
ΔH_f, kcal/mol:	82.58
Dipole, Da:	13.11
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.810764
Charge, e:	1

Chem-info

IUPAC name:

(2R)-N-(4-bromophenyl)-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-4-ium-1-yl]propanamide

Drug info:

PubChemData

Smile

CC[NH+]1CCN(CC1)[C@H](C2=CC(=CC=C2)Br)C3=C(N4C(=NC(=N4)C5=CC=CO5)S3)O

DOS

IR

Vibrations