Geometry & MOs

Info

ID:	226486
PubChem CID:	87457482
Reduced:	CaO6C8H18 (1)
Stoich.:	AB6C8D18 (1)
Weight, g/mol:	497.165224
ΔH_f, kcal/mol:	-368.98
Dipole, Da:	6.42
IP(EA), eV:	-9.69(0.72)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[(1R,2S)-2-[(5-ethynyl-1H-indole-2-carbonyl)amino]cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide;hydrochloride

Drug info:

PubChemData

Smile

CC([O-])(OC)OC.CC([O-])(OC)OC.[Ca+2]

DOS

IR

Vibrations