Geometry & MOs

Info

ID:	418339
PubChem CID:	135104228
Reduced:	SO2N5C19H29 (1)
Stoich.:	AB2C5D19E29 (1)
Weight, g/mol:	331.225977
ΔH_f, kcal/mol:	-45.41
Dipole, Da:	6.05
IP(EA), eV:	-8.86(-1.0)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4aS,8aS)-4a-(3,6-dihydro-2H-pyran-4-yl)-1-[(1,3-dimethylpyrazol-4-yl)methyl]-3,4,5,7,8,8a-hexahydro-2H-pyrano[4,3-b]pyridine

Drug info:

PubChemData

Smile

CC(C)CC(C(=O)N(CCN(C)C)CC1=CN=CN1)NC(=O)C2=CC=CS2

DOS

IR

Vibrations