Geometry & MOs

Info

ID:	152167
PubChem CID:	56311036
Reduced:	OSF2N3C25H27 (1)
Stoich.:	ABC2D3E25F27 (1)
Weight, g/mol:	442.168415
ΔH_f, kcal/mol:	-58.43
Dipole, Da:	3.86
IP(EA), eV:	-9.02(-0.29)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]acetamide

Drug info:

PubChemData

Smile

C1CN(CCN(C1)CC(=O)NC(C2=CC=C(C=C2)F)C3=CC=CS3)CC4=CC=CC=C4F

DOS

IR

Vibrations