Geometry & MOs

Info

ID:	29319
PubChem CID:	832933
Reduced:	ClNO5H12C15 (1)
Stoich.:	ABC5D12E15 (1)
Weight, g/mol:	338.166414
ΔH_f, kcal/mol:	-86.88
Dipole, Da:	6.17
IP(EA), eV:	-9.27(-1.56)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(6-methyl-4-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate

Drug info:

PubChemData

Smile

CC1=C(C=CC(=C1)Cl)OCC(=O)OC2=CC=C(C=C2)[N+](=O)[O-]

DOS

IR

Vibrations