Geometry & MOs

Info

ID:	142041
PubChem CID:	52971220
Reduced:	SO2N4C22H23 (1)
Stoich.:	AB2C4D22E23 (1)
Weight, g/mol:	426.148752
ΔH_f, kcal/mol:	-26.88
Dipole, Da:	6.52
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.909047
Charge, e:	1

Chem-info

IUPAC name:

2-[[1-(furan-2-ylmethyl)-2-oxo-5,6,7,8-tetrahydro-3H-quinazolin-1-ium-4-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)NC(=O)CSC2=C3CCCC3=[N+](C(=O)N2)CC4=CC=CC=N4

DOS

IR

Vibrations