Geometry & MOs

Info

ID:	187832
PubChem CID:	77632862
Reduced:	O3N6C27H32 (1)
Stoich.:	A3B6C27D32 (1)
Weight, g/mol:	500.245727
ΔH_f, kcal/mol:	-22.86
Dipole, Da:	5.21
IP(EA), eV:	-8.51(-1.04)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[2-hydroxy-1-oxo-1-(1-phenylethylamino)heptan-3-yl]-[[1-(pyrimidin-2-ylsulfanylmethyl)cyclobutyl]methyl]carbamic acid

Drug info:

PubChemData

Smile

COC1=C(C=C2C(=C1)C3=CC(=NC(=C3C=N2)N)C4=CC(=CN=C4)OCC(CNC5CCCC5)N)OC

DOS

IR

Vibrations