Geometry & MOs

Info

ID:	154864
PubChem CID:	56314407
Reduced:	BrFON4C22H22 (1)
Stoich.:	ABCD4E22F22 (1)
Weight, g/mol:	477.138611
ΔH_f, kcal/mol:	11.15
Dipole, Da:	3.44
IP(EA), eV:	-8.93(-0.96)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[1-(3,5-dichlorobenzoyl)pyrrolidin-2-yl]-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone

Drug info:

PubChemData

Smile

C1CN(CCN(C1)C(=O)C2=CN(N=C2)C3=CC=C(C=C3)Br)CC4=CC=CC=C4F

DOS

IR

Vibrations