Geometry & MOs

Info

ID:	148348
PubChem CID:	53788010
Reduced:	SN7O21C52H83 (1)
Stoich.:	AB7C21D52E83 (1)
Weight, g/mol:	424.272593
ΔH_f, kcal/mol:	-999.44
Dipole, Da:	9.89
IP(EA), eV:	-9.72(-1.23)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-oxoheptan-2-yl 4-(5-octylpyrimidin-2-yl)benzoate

Drug info:

PubChemData

Smile

CCCCCCCCCCCCCCCC(=O)NC1CC(C(NC(=O)C2C(C(CN2C(=O)C(CC(=O)C(NC(=O)C3CC(CN3C(=O)C(NC1=O)C(C)O)O)C(C(C4=CC(=C(C=C4)O)OS(=O)(=O)O)O)O)C(CC(=O)N)O)C)O)O)O

DOS

IR

Vibrations