Geometry & MOs

Info

ID:	297712
PubChem CID:	117626635
Reduced:	N2O2S2C11H16 (1)
Stoich.:	A2B2C2D11E16 (1)
Weight, g/mol:	483.334859
ΔH_f, kcal/mol:	-65.47
Dipole, Da:	3.58
IP(EA), eV:	-8.97(-1.24)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl N-[[(3aS,4R,5S,7aS)-5-[(1R,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-7a-methyl-1-phenyl-3,3a,4,5,6,7-hexahydroinden-4-yl]methyl]carbamate

Drug info:

PubChemData

Smile

C1=CC=NC(=C1)SSCCOC(=O)CCCN

DOS

IR

Vibrations