Geometry & MOs

Info

ID:	132734
PubChem CID:	51409143
Reduced:	O3N4C21H23 (1)
Stoich.:	A3B4C21D23 (1)
Weight, g/mol:	351.116724
ΔH_f, kcal/mol:	-29.91
Dipole, Da:	7.15
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.910416
Charge, e:	-1

Chem-info

IUPAC name:

5-benzhydryl-6-oxo-2-propylsulfanyl-1H-pyrimidin-4-olate

Drug info:

PubChemData

Smile

C[C@H]1CC(=C[C@H]([C@@H]1/C=N\N2C(=O)C3=C(C4=C(N3)C=C(C=C4)OC)N=C2[O-])C)C

DOS

IR

Vibrations