Geometry & MOs

Info

ID:	139887
PubChem CID:	52612423
Reduced:	ON4C22H27 (1)
Stoich.:	AB4C22D27 (1)
Weight, g/mol:	441.237604
ΔH_f, kcal/mol:	51.09
Dipole, Da:	9.77
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.926751
Charge, e:	0

Chem-info

IUPAC name:

[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-[2-(4-methylpiperidin-1-yl)-5-nitrophenyl]methanone

Drug info:

PubChemData

Smile

CC[NH+](C1=CC=C(C=C1)NC(=O)C2=CC=C(C=C2)CN3C=CN=C3)C(C)C

DOS

IR

Vibrations