Geometry & MOs

Info

ID:	41894
PubChem CID:	8147673
Reduced:	OSN5C23H26 (1)
Stoich.:	ABC5D23E26 (1)
Weight, g/mol:	419.177982
ΔH_f, kcal/mol:	60.78
Dipole, Da:	7.98
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.762961
Charge, e:	0

Chem-info

IUPAC name:

2-[[[3-(2,4-dimethylphenyl)-2-sulfanylideneimidazol-1-yl]methyl-ethylamino]methyl]-1H-quinazolin-4-one

Drug info:

PubChemData

Smile

CC[NH+](CC1=NC(=O)C2=CC=CC=C2N1)CN3C=CN(C3=S)C4=C(C=C(C=C4)C)C

DOS

IR

Vibrations