Geometry & MOs

Info

ID:	154757
PubChem CID:	56314276
Reduced:	FO2N3C26H28 (1)
Stoich.:	AB2C3D26E28 (1)
Weight, g/mol:	449.07986
ΔH_f, kcal/mol:	-68.49
Dipole, Da:	5.95
IP(EA), eV:	-8.76(-0.71)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[2-(5-chlorothiophen-2-yl)-1,3-thiazol-4-yl]-1-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]ethanone

Drug info:

PubChemData

Smile

CC1=CC(=CC=C1)CN2C=CC=C(C2=O)C(=O)N3CCCN(CC3)CC4=CC=CC=C4F

DOS

IR

Vibrations