Geometry & MOs

Info

ID:	49387
PubChem CID:	11532956
Reduced:	ON6C28H36 (1)
Stoich.:	AB6C28D36 (1)
Weight, g/mol:	472.330108
ΔH_f, kcal/mol:	-1.39
Dipole, Da:	5.97
IP(EA), eV:	-8.88(-0.66)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(1-adamantyl)-3-[5-[2-[2-(4-ethylphenoxy)ethoxy]ethoxy]pentyl]urea

Drug info:

PubChemData

Smile

C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C(=O)NCC4=NC5=C(N4)C=CC=N5)CCC6[C@@]3(CCC7=NC=CN67)C

DOS

IR

Vibrations