Geometry & MOs

Info

ID:	417613
PubChem CID:	135102241
Reduced:	O4N5C18H27 (1)
Stoich.:	A4B5C18D27 (1)
Weight, g/mol:	346.200491
ΔH_f, kcal/mol:	-135.37
Dipole, Da:	8.6
IP(EA), eV:	-9.3(0.22)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[(4aS,8aS)-4a-(3,6-dihydro-2H-pyran-4-yl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[4,3-b]pyridin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one

Drug info:

PubChemData

Smile

CN1C=NC=C1CN(CCO)C(=O)[C@H]2[C@@H]3CC[C@]4([C@H]2C(=O)N(C4)CCN)O3

DOS

IR

Vibrations