Geometry & MOs

Info

ID:	36393
PubChem CID:	8005181
Reduced:	OSN6H14C18 (1)
Stoich.:	ABC6D14E18 (1)
Weight, g/mol:	285.205242
ΔH_f, kcal/mol:	104.1
Dipole, Da:	1.76
IP(EA), eV:	-8.85(-0.89)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepane-1-carboxylate

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)N2C=C(C(=N2)C3=CN=CC=C3)NC(=O)NC4=NC=CS4

DOS

IR

Vibrations