Geometry & MOs

Info

ID:	151760
PubChem CID:	56310513
Reduced:	N5O5C22H25 (1)
Stoich.:	A5B5C22D25 (1)
Weight, g/mol:	380.20124
ΔH_f, kcal/mol:	-70.55
Dipole, Da:	4.48
IP(EA), eV:	-9.17(-1.74)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-(4-cyanophenyl)-3-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]propanamide

Drug info:

PubChemData

Smile

CC1=CC=CC=C1CC(=O)N2CCN(CC2)CC(=O)NNC(=O)C3=CC(=CC=C3)[N+](=O)[O-]

DOS

IR

Vibrations