Geometry & MOs

Info

ID:	178156
PubChem CID:	76286225
Reduced:	BrO3N6H19C20 (1)
Stoich.:	AB3C6D19E20 (1)
Weight, g/mol:	453.133445
ΔH_f, kcal/mol:	-35.25
Dipole, Da:	6.92
IP(EA), eV:	-8.56(-0.91)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3,5-dichlorophenyl)methyl 4-[5-(2H-triazol-4-yl)pentanoylamino]piperidine-1-carboxylate

Drug info:

PubChemData

Smile

CC(C)N1C=CC=C(C1=O)NC2=NC(=NC=C2Br)NC3=CC4=C(C=C3)NC(=O)CO4

DOS

IR

Vibrations