Geometry & MOs

Info

ID:	140387
PubChem CID:	52689695
Reduced:	ClSF2N3O5H13C18 (1)
Stoich.:	ABC2D3E5F13G18 (1)
Weight, g/mol:	391.23904
ΔH_f, kcal/mol:	-174.46
Dipole, Da:	2.99
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.069983
Charge, e:	0

Chem-info

IUPAC name:

N-[(1R)-1-(2-chlorophenyl)ethyl]-2-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]acetamide

Drug info:

PubChemData

Smile

CC1=C(C=NO1)C(=NC2=CC=C(C=C2)NS(=O)(=O)C3=CC(=C(C=C3)OC(F)F)Cl)[O-]

DOS

IR

Vibrations