Geometry & MOs

Info

ID:	194970
PubChem CID:	78614441
Reduced:	SO2N3C18H18 (1)
Stoich.:	AB2C3D18E18 (1)
Weight, g/mol:	408.228717
ΔH_f, kcal/mol:	33.46
Dipole, Da:	11.34
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.108079
Charge, e:	1

Chem-info

IUPAC name:

cyclopropyl-[(6,7-dimethoxy-4-oxo-6H-quinazolin-2-yl)methyl]-[(4-propan-2-ylphenyl)methyl]azanium

Drug info:

PubChemData

Smile

CC1=C(SC=C1)C[NH+](C)CC2=NC(=O)C3C(=N2)C4=CC=CC=C4O3

DOS

IR

Vibrations