Geometry & MOs

Info

ID:	154239
PubChem CID:	56313645
Reduced:	FO3N5C22H22 (1)
Stoich.:	AB3C5D22E22 (1)
Weight, g/mol:	430.1056
ΔH_f, kcal/mol:	2.45
Dipole, Da:	7.28
IP(EA), eV:	-9.27(-1.68)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[1-(4-bromophenyl)cyclopropyl]-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone

Drug info:

PubChemData

Smile

C1CN(CCN(C1)C(=O)C2=CC(=C(C=C2)N3C=CN=C3)[N+](=O)[O-])CC4=CC=CC=C4F

DOS

IR

Vibrations