Geometry & MOs

Info

ID:	330467
PubChem CID:	127247874
Reduced:	SN3O3C16H25 (1)
Stoich.:	AB3C3D16E25 (1)
Weight, g/mol:	343.136591
ΔH_f, kcal/mol:	-118.91
Dipole, Da:	6.12
IP(EA), eV:	-9.25(0.13)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[2-(4-fluorophenyl)ethyl]-4-methylsulfonyl-1,4-diazepane-6-carboxamide

Drug info:

PubChemData

Smile

CC1=C(C(=CC=C1)C)CN2CCN(CC(C2)C(=O)N)S(=O)(=O)C

DOS

IR

Vibrations