Geometry & MOs

Info

ID:	154116
PubChem CID:	56313505
Reduced:	FN3O3C26H32 (1)
Stoich.:	AB3C3D26E32 (1)
Weight, g/mol:	397.252941
ΔH_f, kcal/mol:	-125.19
Dipole, Da:	4.98
IP(EA), eV:	-9.44(-1.16)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[4-[ethyl(propan-2-yl)amino]phenyl]-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone

Drug info:

PubChemData

Smile

CCCCCCNC(=O)C1CCCN(C1)C(=O)/C=C/C2=CC(=C(C=C2)OC3=CN=CC=C3)F

DOS

IR

Vibrations