Geometry & MOs

Info

ID:	64905
PubChem CID:	29204176
Reduced:	ON4H20C23 (1)
Stoich.:	AB4C20D23 (1)
Weight, g/mol:	318.07712
ΔH_f, kcal/mol:	79.12
Dipole, Da:	5.18
IP(EA), eV:	-8.72(-0.58)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6-chloro-N-(pyridin-2-ylmethyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)N2C=C(C(=N2)C3=CC=CC=C3)C(=O)NCC4=CC=CC=N4

DOS

IR

Vibrations