Geometry & MOs

Info

ID:	285316
PubChem CID:	104099019
Reduced:	SN5C9H13 (1)
Stoich.:	AB5C9D13 (1)
Weight, g/mol:	308.104003
ΔH_f, kcal/mol:	87.25
Dipole, Da:	5.49
IP(EA), eV:	-9.45(-0.53)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-(triazol-1-yl)ethanamine

Drug info:

PubChemData

Smile

CC1=NC(=CS1)CNCCN2C=CN=N2

DOS

IR

Vibrations