Geometry & MOs

Info

ID:	139801
PubChem CID:	52597663
Reduced:	N3O3C22H30 (1)
Stoich.:	A3B3C22D30 (1)
Weight, g/mol:	450.9354
ΔH_f, kcal/mol:	-81.42
Dipole, Da:	4.4
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.995874
Charge, e:	0

Chem-info

IUPAC name:

2-bromo-N-[2-(4-bromopyrazol-1-yl)phenyl]-5-methoxybenzamide

Drug info:

PubChemData

Smile

C1CCC(C1)OC2=CC=C(C=C2)NC(=O)NC[C@H](C3=CC=CO3)[NH+]4CCCC4

DOS

IR

Vibrations