Geometry & MOs

Info

ID:	154005
PubChem CID:	56313365
Reduced:	FO2N5H22C25 (1)
Stoich.:	AB2C5D22E25 (1)
Weight, g/mol:	462.187875
ΔH_f, kcal/mol:	24.23
Dipole, Da:	6.2
IP(EA), eV:	-9.05(-0.81)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[4-[3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]propanoyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile

Drug info:

PubChemData

Smile

C1CN(CCN(C1)C(=O)/C=C/C2=CC(=C(C=C2)OC3=CN=CC=C3)F)C4=C(C=CC=N4)C#N

DOS

IR

Vibrations