Geometry & MOs

Info

ID:	153575
PubChem CID:	56312828
Reduced:	S2N3O3C21H27 (1)
Stoich.:	A2B3C3D21E27 (1)
Weight, g/mol:	445.218841
ΔH_f, kcal/mol:	-78.78
Dipole, Da:	5.17
IP(EA), eV:	-8.44(-1.22)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-ethyl-2-[4-[3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]propanoyl]-1,4-diazepan-1-yl]acetamide

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)NS(=O)(=O)C2=C(SC=C2)C(=O)N3CCN(CC3)C4CCCC4

DOS

IR

Vibrations