Geometry & MOs

Info

ID:	41594
PubChem CID:	8146416
Reduced:	S2N3O3C15H20 (1)
Stoich.:	A2B3C3D15E20 (1)
Weight, g/mol:	348.207587
ΔH_f, kcal/mol:	-38.61
Dipole, Da:	6.3
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.807939
Charge, e:	1

Chem-info

IUPAC name:

cyclopropyl-[(4-oxo-1H-quinazolin-2-yl)methyl]-[(4-propan-2-ylphenyl)methyl]azanium

Drug info:

PubChemData

Smile

CCOC(=O)[C@H]1CCC[NH+](C1)CN2C(=S)OC(=N2)C3=CC=CS3

DOS

IR

Vibrations