Geometry & MOs

Info

ID:	156100
PubChem CID:	56369126
Reduced:	BrO2N4C19H23 (1)
Stoich.:	AB2C4D19E23 (1)
Weight, g/mol:	456.227374
ΔH_f, kcal/mol:	-47.28
Dipole, Da:	4.61
IP(EA), eV:	-8.96(-0.49)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[2-benzyl-5-(2-methylphenyl)pyrazol-3-yl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide

Drug info:

PubChemData

Smile

CCN1C=C(C=C1C(=O)NC2=CC=CC(=C2)CN3CCCC3C(=O)N)Br

DOS

IR

Vibrations