Geometry & MOs

Info

ID:	154354
PubChem CID:	56313771
Reduced:	FO2N4C22H25 (1)
Stoich.:	AB2C4D22E25 (1)
Weight, g/mol:	393.196489
ΔH_f, kcal/mol:	-68.72
Dipole, Da:	2.18
IP(EA), eV:	-8.5(-0.08)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]-[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanone

Drug info:

PubChemData

Smile

CN1C2=CC=CC=C2N(C1=O)CC(=O)N3CCCN(CC3)CC4=CC=CC=C4F

DOS

IR

Vibrations