Geometry & MOs

Info

ID:	154018
PubChem CID:	56313378
Reduced:	FON4C25H29 (1)
Stoich.:	ABC4D25E29 (1)
Weight, g/mol:	471.107
ΔH_f, kcal/mol:	-13.05
Dipole, Da:	4.83
IP(EA), eV:	-8.64(-0.43)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[1-(3-bromophenyl)-5-methyltriazol-4-yl]-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone

Drug info:

PubChemData

Smile

CC1=CC(=NN1CC2=CC(=CC=C2)C(=O)N3CCCN(CC3)CC4=CC=CC=C4F)C

DOS

IR

Vibrations