Geometry & MOs

Info

ID:	63344
PubChem CID:	26758116
Reduced:	SCl2N2O3H10C15 (1)
Stoich.:	AB2C2D3E10F15 (1)
Weight, g/mol:	412.258674
ΔH_f, kcal/mol:	-19.39
Dipole, Da:	3.26
IP(EA), eV:	-9.26(-1.0)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(1-adamantyl)-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]urea

Drug info:

PubChemData

Smile

C1=CC(=C(C=C1Cl)Cl)CC(=O)OCC2=NC(=NO2)C3=CSC=C3

DOS

IR

Vibrations