Geometry & MOs

Info

ID:	331541
PubChem CID:	127248948
Reduced:	SO3N4C23H28 (1)
Stoich.:	AB3C4D23E28 (1)
Weight, g/mol:	412.193297
ΔH_f, kcal/mol:	-50.81
Dipole, Da:	5.33
IP(EA), eV:	-9.03(-0.79)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(1H-imidazol-2-ylmethyl)-4-[4-methyl-5-(2-phenoxyethyl)-1,3-thiazol-2-yl]azepan-4-ol

Drug info:

PubChemData

Smile

CC1=C(SC(=N1)C2(CCCN(CC2)C(=O)C3=CN(N=C3)C)O)CCOC4=CC=CC=C4

DOS

IR

Vibrations