Geometry & MOs

Info

ID:	61245
PubChem CID:	26707385
Reduced:	Cl2N3O3H19C21 (1)
Stoich.:	A2B3C3D19E21 (1)
Weight, g/mol:	450.145868
ΔH_f, kcal/mol:	-88.11
Dipole, Da:	2.84
IP(EA), eV:	-9.13(-1.02)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-[(7-chloro-4-oxo-1H-quinazolin-2-yl)methyl]-N-ethylacetamide

Drug info:

PubChemData

Smile

CCN(CC1=NC(=O)C2=C(N1)C=C(C=C2)Cl)C(=O)[C@H]3CC4=C(C=CC(=C4)Cl)OC3

DOS

IR

Vibrations