Geometry & MOs

Info

ID:	39899
PubChem CID:	8143163
Reduced:	NS2O4C12H13 (1)
Stoich.:	AB2C4D12E13 (1)
Weight, g/mol:	408.203565
ΔH_f, kcal/mol:	-135.93
Dipole, Da:	2.92
IP(EA), eV:	-8.97(-0.77)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

butyl-[2-oxo-2-(phenylcarbamoylamino)ethyl]-[(4-oxo-1H-quinazolin-2-yl)methyl]azanium

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)N2[C@H]3CS(=O)(=O)C[C@@H]3SC2=O

DOS

IR

Vibrations