Geometry & MOs

Info

ID:	154863
PubChem CID:	56314406
Reduced:	FO2N3C22H34 (1)
Stoich.:	AB2C3D22E34 (1)
Weight, g/mol:	456.0961
ΔH_f, kcal/mol:	-151.01
Dipole, Da:	1.14
IP(EA), eV:	-8.82(0.05)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC(C)CC(=O)NC(C(C)C)C(=O)N1CCCN(CC1)CC2=CC=CC=C2F

DOS

IR

Vibrations