Geometry & MOs

Info

ID:	154021
PubChem CID:	56313381
Reduced:	FO2N5C22H24 (1)
Stoich.:	AB2C5D22E24 (1)
Weight, g/mol:	416.258754
ΔH_f, kcal/mol:	-13.1
Dipole, Da:	3.83
IP(EA), eV:	-9.14(-1.01)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]methanone

Drug info:

PubChemData

Smile

C1CN(CCN(C1)C(=O)CCC2=NC(=NO2)C3=CN=CC=C3)CC4=CC=CC=C4F

DOS

IR

Vibrations