Geometry & MOs

Info

ID:	441105
PubChem CID:	135233134
Reduced:	O4C13H16 (1)
Stoich.:	A4B13C16 (1)
Weight, g/mol:	489.23108
ΔH_f, kcal/mol:	-152.42
Dipole, Da:	6.44
IP(EA), eV:	-10.05(-0.93)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[6-[[1-methyl-6-(1-methylpyrazol-4-yl)-7,9a-dihydro-[1,2,4]triazolo[4,3-a]azepin-3-yl]sulfanyl]-7,8-dihydro-6H-cyclohepta[b]pyridin-3-yl]morpholine

Drug info:

PubChemData

Smile

CC(CCC=C)C1=CC(=C(C(=O)O1)C(=O)C)O

DOS

IR

Vibrations