Geometry & MOs

Info

ID:	333704
PubChem CID:	127252256
Reduced:	ClO3N4C21H21 (1)
Stoich.:	AB3C4D21E21 (1)
Weight, g/mol:	423.161663
ΔH_f, kcal/mol:	-34.58
Dipole, Da:	1.96
IP(EA), eV:	-9.16(-0.74)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[4-hydroxy-4-[4-methyl-5-(phenoxymethyl)-1,3-thiazol-2-yl]azepan-1-yl]-pyridin-3-ylmethanone

Drug info:

PubChemData

Smile

C1COC(CN1C(=O)C2=CN=CC=C2)C3=NNC(=C3)CCOC4=CC(=CC=C4)Cl

DOS

IR

Vibrations