Geometry & MOs

Info

ID:	77394
PubChem CID:	48428298
Reduced:	SO2N6C18H20 (1)
Stoich.:	AB2C6D18E20 (1)
Weight, g/mol:	399.172896
ΔH_f, kcal/mol:	21.5
Dipole, Da:	3.7
IP(EA), eV:	-8.89(-1.3)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[2-oxo-2-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]ethyl]-3-propylbenzimidazol-2-one

Drug info:

PubChemData

Smile

C1CN(CCN(C1)C(=O)CCN2C(=O)C3=CC=CC=C3N=N2)C4=NC=CS4

DOS

IR

Vibrations