Geometry & MOs

Info

ID:	79549
PubChem CID:	49829452
Reduced:	SN3O5C21H24 (1)
Stoich.:	AB3C5D21E24 (1)
Weight, g/mol:	435.172896
ΔH_f, kcal/mol:	-63.07
Dipole, Da:	6.32
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.799353
Charge, e:	0

Chem-info

IUPAC name:

3,3-dimethyl-4-[2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-1H-quinoxalin-2-one

Drug info:

PubChemData

Smile

CC(C)[NH+]1CCC2=C(C1)SC(=C2C(=O)OC)NC(=O)C=CC3=CC(=CC=C3)[N+](=O)[O-]

DOS

IR

Vibrations