Geometry & MOs

Info

ID:	140519
PubChem CID:	52714640
Reduced:	O2N3C19H19 (1)
Stoich.:	A2B3C19D19 (1)
Weight, g/mol:	412.14035
ΔH_f, kcal/mol:	14.18
Dipole, Da:	5.96
IP(EA), eV:	-8.77(-0.24)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

[4-[(4-chlorophenyl)methyl]-1,4-diazepan-4-ium-1-yl]-[2-methyl-6-(trifluoromethyl)pyridin-3-yl]methanone

Drug info:

PubChemData

Smile

CN(CC1=CC=CC=C1)C(=O)NCC(=O)NC2=CC=CC(=C2)C#C

DOS

IR

Vibrations