Geometry & MOs

Info

ID:	154128
PubChem CID:	56313518
Reduced:	F2O2N3C24H25 (1)
Stoich.:	A2B2C3D24E25 (1)
Weight, g/mol:	491.21959
ΔH_f, kcal/mol:	-100.78
Dipole, Da:	6.7
IP(EA), eV:	-9.0(-0.88)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]methanone

Drug info:

PubChemData

Smile

C1CN(CCN(C1)C(=O)CCC2=NC=C(O2)C3=CC=CC=C3F)CC4=CC=CC=C4F

DOS

IR

Vibrations