Geometry & MOs

Info

ID:	169392
PubChem CID:	75098506
Reduced:	ON4C15H20 (1)
Stoich.:	AB4C15D20 (1)
Weight, g/mol:	579.27986
ΔH_f, kcal/mol:	20.61
Dipole, Da:	4.0
IP(EA), eV:	-9.06(-0.85)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[4-(2-adamantyl)piperazin-1-yl]-[1-[(4-chlorophenyl)methyl]-4-(4,6-dimethylpyrimidin-2-yl)sulfanylpyrrolidin-2-yl]methanone

Drug info:

PubChemData

Smile

C1CCC2C(C1)C3C(N2)C(NN3)C(=O)C4=CC=NC=C4

DOS

IR

Vibrations