Geometry & MOs

Info

ID:	244725
PubChem CID:	99381198
Reduced:	BrClN2O3C14H14 (1)
Stoich.:	ABC2D3E14F14 (1)
Weight, g/mol:	453.08004
ΔH_f, kcal/mol:	-54.15
Dipole, Da:	6.04
IP(EA), eV:	-9.3(-0.52)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2R)-N-[1-[(4-bromophenyl)methyl]-1,2,4-triazol-3-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide

Drug info:

PubChemData

Smile

CC1=NOC(=C1CC(=O)NCC2=C(C=CC(=C2)Br)OC)Cl

DOS

IR

Vibrations