Geometry & MOs

Info

ID:	317274
PubChem CID:	126635307
Reduced:	BrSO2N3C14H16 (1)
Stoich.:	ABC2D3E14F16 (1)
Weight, g/mol:	459.317101
ΔH_f, kcal/mol:	-36.03
Dipole, Da:	1.55
IP(EA), eV:	-9.16(-1.49)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

10-cyclobutyl-1,13-dimethyl-4-(2-pentoxyethyl)-3-propylsulfanyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-ol

Drug info:

PubChemData

Smile

CC1=C(SC(=N1)C2=CC(=CN=C2)Br)N(C)C(=O)OC(C)C

DOS

IR

Vibrations