Geometry & MOs

Info

ID:	154662
PubChem CID:	56314149
Reduced:	FN2O2C24H29 (1)
Stoich.:	AB2C2D24E29 (1)
Weight, g/mol:	422.191818
ΔH_f, kcal/mol:	-90.12
Dipole, Da:	4.55
IP(EA), eV:	-8.79(-0.83)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[2-(3-fluoroanilino)pyridin-3-yl]-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone

Drug info:

PubChemData

Smile

CC(C)(C)C1=CC=C(C=C1)C(=O)C(=O)N2CCCN(CC2)CC3=CC=CC=C3F

DOS

IR

Vibrations