Geometry & MOs

Info

ID:	139504
PubChem CID:	52543917
Reduced:	FON2C23H30 (1)
Stoich.:	ABC2D23E30 (1)
Weight, g/mol:	310.121195
ΔH_f, kcal/mol:	-43.19
Dipole, Da:	2.64
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.111515
Charge, e:	0

Chem-info

IUPAC name:

6-[(1-tert-butyltetrazol-5-yl)sulfanylmethyl]-1,3-dimethylpyrimidine-2,4-dione

Drug info:

PubChemData

Smile

CC(C)(C)C1=CC=C(C=C1)C(=O)N2CCC[NH+](CC2)CC3=CC=C(C=C3)F

DOS

IR

Vibrations