Geometry & MOs

Info

ID:	154348
PubChem CID:	56313764
Reduced:	FOS2N4C22H27 (1)
Stoich.:	ABC2D4E22F27 (1)
Weight, g/mol:	429.188626
ΔH_f, kcal/mol:	-19.35
Dipole, Da:	6.85
IP(EA), eV:	-8.38(-0.78)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[4-[1-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]-1-oxopropan-2-yl]sulfanylphenyl]acetamide

Drug info:

PubChemData

Smile

CCN(CC)C1=NC2=C(S1)C=C(S2)C(=O)N3CCCN(CC3)CC4=CC=CC=C4F

DOS

IR

Vibrations