Geometry & MOs

Info

ID:	193155
PubChem CID:	78349920
Reduced:	PSN4O8C10H15 (1)
Stoich.:	ABC4D8E10F15 (1)
Weight, g/mol:	331.135448
ΔH_f, kcal/mol:	-349.36
Dipole, Da:	6.08
IP(EA), eV:	-9.57(-1.2)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-benzyl-2-(4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-3-yl)acetamide

Drug info:

PubChemData

Smile

C1=NC2C(N1C3C(C(C(O3)COP(=O)(O)O)O)O)NC(=S)NC2=O

DOS

IR

Vibrations