Geometry & MOs

Info

ID:	217793
PubChem CID:	85088399
Reduced:	O6C23H28 (1)
Stoich.:	A6B23C28 (1)
Weight, g/mol:	400.201159
ΔH_f, kcal/mol:	-229.12
Dipole, Da:	2.46
IP(EA), eV:	-9.38(-0.14)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6-butyl-2-methyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5H-pyrimidin-4-one

Drug info:

PubChemData

Smile

CC1(OC2C3C4C(CC(C3OC2O1)OCC5=CC=CC=C5)CC(=O)C=C4OC)C

DOS

IR

Vibrations