Geometry & MOs

Info

ID:	153059
PubChem CID:	56312184
Reduced:	BrFON3C21H25 (1)
Stoich.:	ABCD3E21F25 (1)
Weight, g/mol:	399.19582
ΔH_f, kcal/mol:	-49.65
Dipole, Da:	2.82
IP(EA), eV:	-8.73(-0.28)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 2-[[2-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]acetyl]amino]benzoate

Drug info:

PubChemData

Smile

CC1=CC(=C(C=C1)NC(=O)CN2CCCN(CC2)CC3=CC=CC=C3F)Br

DOS

IR

Vibrations