Geometry & MOs

Info

ID:	27674
PubChem CID:	822952
Reduced:	F2N5H11C16 (1)
Stoich.:	A2B5C11D16 (1)
Weight, g/mol:	303.219829
ΔH_f, kcal/mol:	44.95
Dipole, Da:	9.96
IP(EA), eV:	-9.18(-1.12)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(azepan-1-yl)-1-[4-(2-methylpropoxy)phenyl]propan-1-one

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)N2C(=NN=N2)C3=CNC4=C3C=C(C=C4F)F

DOS

IR

Vibrations