Geometry & MOs

Info

ID:	77409
PubChem CID:	48429111
Reduced:	OSN4C16H20 (1)
Stoich.:	ABC4D16E20 (1)
Weight, g/mol:	354.115047
ΔH_f, kcal/mol:	15.04
Dipole, Da:	4.08
IP(EA), eV:	-8.63(-0.2)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[4-(1,3-thiazol-2-yl)-1,4-diazepane-1-carbonyl]-2H-isoquinolin-1-one

Drug info:

PubChemData

Smile

CC1=NC=C(C=C1)CC(=O)N2CCCN(CC2)C3=NC=CS3

DOS

IR

Vibrations