Geometry & MOs

Info

ID:	333602
PubChem CID:	127252154
Reduced:	O3N4C22H28 (1)
Stoich.:	A3B4C22D28 (1)
Weight, g/mol:	423.198048
ΔH_f, kcal/mol:	-54.5
Dipole, Da:	5.21
IP(EA), eV:	-9.28(-0.31)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CNC(=O)C1(CCN(C1)CC(=O)N2CCCC2)CC3=CC(=NO3)C4=CC=CC=C4

DOS

IR

Vibrations