Geometry & MOs

Info

ID:	147977
PubChem CID:	53787638
Reduced:	SN4O5C35H52 (1)
Stoich.:	AB4C5D35E52 (1)
Weight, g/mol:	458.293328
ΔH_f, kcal/mol:	-179.91
Dipole, Da:	1.62
IP(EA), eV:	-8.8(-0.63)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[2-(4-pentylphenyl)pyrimidin-5-yl] 4-octylbenzoate

Drug info:

PubChemData

Smile

CC(C)(C)C1=CC(=CC(=C1OS(=O)(=O)C)C(C)(C)C)C2=NC(=CO2)CCOC3=NC=C(C=C3)CN(C)CCCC4CCCNC4

DOS

IR

Vibrations