Geometry & MOs

Info

ID:	41796
PubChem CID:	8147122
Reduced:	SO3N5C20H26 (1)
Stoich.:	AB3C5D20E26 (1)
Weight, g/mol:	415.167811
ΔH_f, kcal/mol:	-44.79
Dipole, Da:	8.33
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.760357
Charge, e:	0

Chem-info

IUPAC name:

2-[[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]methyl]-1H-quinazolin-4-one

Drug info:

PubChemData

Smile

CC1=C(C(=NN1[C@@H]2CCS(=O)(=O)C2)C)C[NH+](C)CC3=NC(=O)C4=CC=CC=C4N3

DOS

IR

Vibrations