Geometry & MOs

Info

ID:	153389
PubChem CID:	56312577
Reduced:	FO3N4H17C23 (1)
Stoich.:	AB3C4D17E23 (1)
Weight, g/mol:	478.207942
ΔH_f, kcal/mol:	-9.96
Dipole, Da:	5.01
IP(EA), eV:	-9.13(-1.33)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]propan-1-one

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)C2=NN=CO2)NC(=O)/C=C/C3=CC(=C(C=C3)OC4=CN=CC=C4)F

DOS

IR

Vibrations